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ENAMINE-ZINC06087509

 MMsINC code: MMs01655782
Type: Neutral
Formula: C24H23N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)N(Cc1ccccc1C)C)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C24H23N3O2S/c1-16-8-10-18(11-9-16)20-14-30-23-22(20)24(29)27(15-25-23)13-21(28)26(3)12-19-7-5-4-6-17(19)2/h4-11,14-15H,12-13H2,1-3H3

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Potential Energy
Epot(MMFF94)=87.3427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.533 g/mol  logS: -7.15545  SlogP: 5.07254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812972  Sterimol/B1: 2.23538  Sterimol/B2: 4.18484  Sterimol/B3: 4.34419
  Sterimol/B4: 9.48709  Sterimol/L: 18.1598 
 
 Surface and Volume Properties
  Accessible surface: 696.372  Positive charged surface: 408.751  Negative charged surface: 287.622  Volume: 401.625
  Hydrophobic surface: 614.659  Hydrophilic surface: 81.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.