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ENAMINE-ZINC06851136

 MMsINC code: MMs01706185
Type: Neutral
Formula: C20H19N3O3S
SMILES:   s1cc(nc1C)-c1cc(NC(=O)C2CC(=O)N(C2)Cc2occc2)ccc1
InChI:   InChI=1/C20H19N3O3S/c1-13-21-18(12-27-13)14-4-2-5-16(8-14)22-20(25)15-9-19(24)23(10-15)11-17-6-3-7-26-17/h2-8,12,15H,9-11H2,1H3,(H,22,25)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=64.3111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.456 g/mol  logS: -4.21736  SlogP: 3.96512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535256  Sterimol/B1: 2.34159  Sterimol/B2: 3.49159  Sterimol/B3: 3.81928
  Sterimol/B4: 10.0519  Sterimol/L: 15.1724 
 
 Surface and Volume Properties
  Accessible surface: 651.729  Positive charged surface: 362.128  Negative charged surface: 289.601  Volume: 355.125
  Hydrophobic surface: 555.035  Hydrophilic surface: 96.694
 
 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.