3213272
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7.993
8.9858
10.7619
2.5836
2.5836
8.9368
9.8009
6.1558
10.6612
11.5763
12.2425
11.7392
9.7971
7.993
7.0619
8.9368
9.8009
7.0619
6.1558
5.2619
5.2619
9.7971
4.3958
4.3958
3.5298
3.5298
10.6038
2
10.2911
9.2911
10.1399
12.0793
11.2683
12.7427
12.6592
11.5453
12.3046
9.1869
9.5828
8.3867
7.5884
10.0152
10.4111
6.1486
4.3958
4.3958
11.1942
1.5391
1.5391
10.6536
8.9248
-0.9931
2.7151
-3.4595
0.8893
-0.7201
0.6271
-0.9612
-0.9501
-2.4646
-2.0614
-2.8071
-3.6712
-1.9612
1.1623
0.6054
-0.4579
1.1304
-0.4362
1.1192
0.5846
-0.4154
2.1304
1.0846
-0.9154
0.5846
-0.4154
2.7213
0.0846
3.6712
3.6673
-2.8002
-1.6989
-1.5232
-3.1734
-2.3479
-4.2601
-3.9255
-1.8512
-2.543
1.6413
1.6321
0.5486
1.2404
1.7392
1.7046
-1.5354
2.532
0.4993
-0.3301
4.1742
4.1675
8
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3
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9
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
653
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
0
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B30006000000000000000000000000001224480003C5880000000000048B1FC00001E04000000000C1CE5DE07B1CFF3081408A4032462640083D8A1612A304998383EEC981F26E2E4F99BA7302A66C019EEE807B0D0F30E20400102000240004080020400048000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C22H21N3O3S2/c1-3-16(26-5-1)10-23-22-25(12-17-4-2-6-29-17)11-15-7-14-8-19-20(28-13-27-19)9-18(14)24-21(15)30-22/h2,4,6-9,16H,1,3,5,10-13H2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
RYBZNTPDVWWUIS-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
439.102434
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C22H21N3O3S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
439.55044
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1CC(OC1)CN=C2N(CC3=C(S2)N=C4C=C5C(=CC4=C3)OCO5)CC6=CC=CS6
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1CC(OC1)CN=C2N(CC3=C(S2)N=C4C=C5C(=CC4=C3)OCO5)CC6=CC=CS6
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
110
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
439.102434
30
1
0
1
0
0
0
0
1
1