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PUBCHEM-ZINC06424970

 MMsINC code: MMs03724571
Type: Neutral
Formula: C19H18N2O2S2
SMILES:   s1cccc1\C=C\CN1C(Sc2ccccc2)=C(CC)C(=O)NC1=O
InChI:   InChI=1/C19H18N2O2S2/c1-2-16-17(22)20-19(23)21(12-6-10-14-11-7-13-24-14)18(16)25-15-8-4-3-5-9-15/h3-11,13H,2,12H2,1H3,(H,20,22,23)/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.497 g/mol  logS: -6.09012  SlogP: 4.727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268722  Sterimol/B1: 2.43613  Sterimol/B2: 2.49059  Sterimol/B3: 7.53409
  Sterimol/B4: 9.54871  Sterimol/L: 13.7508 
 
 Surface and Volume Properties
  Accessible surface: 603.603  Positive charged surface: 305.263  Negative charged surface: 298.34  Volume: 342.125
  Hydrophobic surface: 450.095  Hydrophilic surface: 153.508
 
 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.