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COMGENEX-ZINC04489815
MMsINC code: MMs01141339
Type:
Neutral
Formula:
C
2
1
H
3
0
N
2
O
2
S
SMILES:
S1CC(N(C(=O)c2ccccc2)C1C1CCCCC1)C(=O)NC(CC)C
InChI:
InChI=1/C21H30N2O2S/c1-3-15(2)22-19(24)18-14-26-21(17-12-8-5-9-13-17)23(18)20(25)16-10-6-4-7-11-16/h4,6-7,10-11,15,17-18,21H,3,5,8-9,12-14H2,1-2H3,(H,22,24)/t15-,18+,21+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=209.054 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 374.549 g/mol
logS: -5.6496
SlogP: 4.0653
Reactive groups: 0
Topological Properties
Globularity: 0.142642
Sterimol/B1: 2.26857
Sterimol/B2: 4.58319
Sterimol/B3: 6.71604
Sterimol/B4: 7.05174
Sterimol/L: 15.226
Surface and Volume Properties
Accessible surface: 621.532
Positive charged surface: 418.91
Negative charged surface: 202.623
Volume: 372.125
Hydrophobic surface: 515.298
Hydrophilic surface: 106.234
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Acid groups: 0
Basic groups: 0
Chiral centers: 3
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.