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CHEMBRIDGE-ZINC02424511

 MMsINC code: MMs00708941
Type: Neutral
Formula: C20H17N3O2S
SMILES:   s1cccc1C1CC(=O)c2c(nc(nc2)NC(=O)Cc2ccccc2)C1
InChI:   InChI=1/C20H17N3O2S/c24-17-11-14(18-7-4-8-26-18)10-16-15(17)12-21-20(22-16)23-19(25)9-13-5-2-1-3-6-13/h1-8,12,14H,9-11H2,(H,21,22,23,25)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=55.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.441 g/mol  logS: -4.95516  SlogP: 3.63194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386302  Sterimol/B1: 3.60337  Sterimol/B2: 3.83296  Sterimol/B3: 4.42765
  Sterimol/B4: 4.52936  Sterimol/L: 20.1397 
 
 Surface and Volume Properties
  Accessible surface: 621.731  Positive charged surface: 368.854  Negative charged surface: 252.877  Volume: 332.625
  Hydrophobic surface: 509.537  Hydrophilic surface: 112.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.