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PUBCHEM-ZINC06424963

 MMsINC code: MMs03724567
Type: Neutral
Formula: C21H20N2O2S
SMILES:   S(C=1N(C\C=C\c2ccccc2)C(=O)NC(=O)C=1CC)c1ccccc1
InChI:   InChI=1/C21H20N2O2S/c1-2-18-19(24)22-21(25)23(15-9-12-16-10-5-3-6-11-16)20(18)26-17-13-7-4-8-14-17/h3-14H,2,15H2,1H3,(H,22,24,25)/b12-9+

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Potential Energy
Epot(MMFF94)=48.2671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.469 g/mol  logS: -6.28345  SlogP: 4.6655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230798  Sterimol/B1: 2.49361  Sterimol/B2: 2.58795  Sterimol/B3: 7.58474
  Sterimol/B4: 9.47059  Sterimol/L: 14.3411 
 
 Surface and Volume Properties
  Accessible surface: 621.584  Positive charged surface: 339.758  Negative charged surface: 281.826  Volume: 352.25
  Hydrophobic surface: 470.817  Hydrophilic surface: 150.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.