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ENAMINE-ZINC06087428

 MMsINC code: MMs01655737
Type: Neutral
Formula: C23H21N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)NC(C)c1ccccc1)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C23H21N3O2S/c1-15-8-10-18(11-9-15)19-13-29-22-21(19)23(28)26(14-24-22)12-20(27)25-16(2)17-6-4-3-5-7-17/h3-11,13-14,16H,12H2,1-2H3,(H,25,27)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=72.7481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.506 g/mol  logS: -7.11473  SlogP: 4.81202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529737  Sterimol/B1: 2.12818  Sterimol/B2: 3.63245  Sterimol/B3: 3.8358
  Sterimol/B4: 10.1649  Sterimol/L: 18.4771 
 
 Surface and Volume Properties
  Accessible surface: 681.87  Positive charged surface: 381.206  Negative charged surface: 300.663  Volume: 383.75
  Hydrophobic surface: 574.624  Hydrophilic surface: 107.246
 
 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.