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ENAMINE-ZINC06087464

 MMsINC code: MMs01655757
Type: Neutral
Formula: C23H19N3O3S
SMILES:   s1cc(c2c1N=CN(CC(=O)Nc1ccccc1C(=O)C)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C23H19N3O3S/c1-14-7-9-16(10-8-14)18-12-30-22-21(18)23(29)26(13-24-22)11-20(28)25-19-6-4-3-5-17(19)15(2)27/h3-10,12-13H,11H2,1-2H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=98.8333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.489 g/mol  logS: -7.15575  SlogP: 4.68042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999703  Sterimol/B1: 2.01393  Sterimol/B2: 4.1107  Sterimol/B3: 4.51978
  Sterimol/B4: 10.3718  Sterimol/L: 15.8722 
 
 Surface and Volume Properties
  Accessible surface: 673.991  Positive charged surface: 377.599  Negative charged surface: 296.392  Volume: 384.125
  Hydrophobic surface: 558.13  Hydrophilic surface: 115.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.