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PUBCHEM-ZINC00006471

 MMsINC code: MMs02626228
Type: Neutral
Formula: C15H14N2O2S
SMILES:   S(=O)(=O)(c1cccc(N)c1C#N)c1cc(cc(c1)C)C
InChI:   InChI=1/C15H14N2O2S/c1-10-6-11(2)8-12(7-10)20(18,19)15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.355 g/mol  logS: -4.36908  SlogP: 2.59012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1493  Sterimol/B1: 2.27194  Sterimol/B2: 2.39141  Sterimol/B3: 5.75626
  Sterimol/B4: 6.93256  Sterimol/L: 12.1242 
 
 Surface and Volume Properties
  Accessible surface: 485.298  Positive charged surface: 256.709  Negative charged surface: 228.589  Volume: 264.125
  Hydrophobic surface: 341.644  Hydrophilic surface: 143.654
 
 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.