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ENAMINE-ZINC06543262

 MMsINC code: MMs01669841
Type: Neutral
Formula: C20H21N3O2S
SMILES:   S1\C(\NC(=O)C1CC(=O)NCc1ccccc1)=N\Cc1ccc(cc1)C
InChI:   InChI=1/C20H21N3O2S/c1-14-7-9-16(10-8-14)13-22-20-23-19(25)17(26-20)11-18(24)21-12-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3,(H,21,24)(H,22,23,25)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=32.8048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -5.50608  SlogP: 3.32192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438141  Sterimol/B1: 2.10191  Sterimol/B2: 3.56951  Sterimol/B3: 3.95343
  Sterimol/B4: 8.42206  Sterimol/L: 19.034 
 
 Surface and Volume Properties
  Accessible surface: 678.653  Positive charged surface: 386.751  Negative charged surface: 291.902  Volume: 355.25
  Hydrophobic surface: 507.573  Hydrophilic surface: 171.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.