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COMGENEX-ZINC06690157

 MMsINC code: MMs01185427
Type: Neutral
Formula: C21H23N3O2S
SMILES:   S(=O)(=O)(N(Cc1nccn1Cc1ccccc1)C1CC1)c1ccc(cc1)C
InChI:   InChI=1/C21H23N3O2S/c1-17-7-11-20(12-8-17)27(25,26)24(19-9-10-19)16-21-22-13-14-23(21)15-18-5-3-2-4-6-18/h2-8,11-14,19H,9-10,15-16H2,1H3

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Potential Energy
Epot(MMFF94)=82.1865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -4.19059  SlogP: 4.12592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124713  Sterimol/B1: 4.01276  Sterimol/B2: 4.36748  Sterimol/B3: 5.13164
  Sterimol/B4: 7.99093  Sterimol/L: 16.1471 
 
 Surface and Volume Properties
  Accessible surface: 637.201  Positive charged surface: 365.997  Negative charged surface: 271.205  Volume: 366.625
  Hydrophobic surface: 523.751  Hydrophilic surface: 113.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.