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COMGENEX-ZINC04515552

 MMsINC code: MMs01144346
Type: Neutral
Formula: C20H23N3O2S
SMILES:   s1cccc1-c1nn(c(c1)C(=O)NC(C(C)C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C20H23N3O2S/c1-13(2)14(3)21-20(24)18-12-17(19-6-5-11-26-19)22-23(18)15-7-9-16(25-4)10-8-15/h5-14H,1-4H3,(H,21,24)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=79.3436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -4.96391  SlogP: 4.3837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830566  Sterimol/B1: 2.23194  Sterimol/B2: 5.31209  Sterimol/B3: 6.54677
  Sterimol/B4: 10.6443  Sterimol/L: 15.0636 
 
 Surface and Volume Properties
  Accessible surface: 658.965  Positive charged surface: 392.351  Negative charged surface: 266.614  Volume: 359.5
  Hydrophobic surface: 546.662  Hydrophilic surface: 112.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.