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CHEMBRIDGE-ZINC00955182

 MMsINC code: MMs00648356
Type: Neutral
Formula: C23H21N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)NCc1ccccc1)C2=O)-c1ccc(cc1)CC
InChI:   InChI=1/C23H21N3O2S/c1-2-16-8-10-18(11-9-16)19-14-29-22-21(19)23(28)26(15-25-22)13-20(27)24-12-17-6-4-3-5-7-17/h3-11,14-15H,2,12-13H2,1H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=64.6838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.506 g/mol  logS: -7.30274  SlogP: 4.67587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319823  Sterimol/B1: 2.50898  Sterimol/B2: 2.56762  Sterimol/B3: 3.80715
  Sterimol/B4: 10.4841  Sterimol/L: 18.4529 
 
 Surface and Volume Properties
  Accessible surface: 701.373  Positive charged surface: 407.398  Negative charged surface: 293.975  Volume: 384.125
  Hydrophobic surface: 574.016  Hydrophilic surface: 127.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.