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PUBCHEM-ZINC06131198

 MMsINC code: MMs03551736
Type: Neutral
Formula: C19H17N3O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)\C=C/c2ccc(cc2)C)cc1
InChI:   InChI=1/C19H17N3O3S2/c1-14-2-4-15(5-3-14)6-11-18(23)21-16-7-9-17(10-8-16)27(24,25)22-19-20-12-13-26-19/h2-13H,1H3,(H,20,22)(H,21,23)/b11-6-

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Potential Energy
Epot(MMFF94)=89.8232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.495 g/mol  logS: -5.46782  SlogP: 3.90422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465876  Sterimol/B1: 2.55025  Sterimol/B2: 3.30005  Sterimol/B3: 3.4726
  Sterimol/B4: 8.2088  Sterimol/L: 17.8499 
 
 Surface and Volume Properties
  Accessible surface: 634.766  Positive charged surface: 354.56  Negative charged surface: 280.206  Volume: 346.875
  Hydrophobic surface: 492.756  Hydrophilic surface: 142.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.