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PUBCHEM-ZINC05600221

 MMsINC code: MMs03320266
Type: Neutral
Formula: C15H14N2O2S
SMILES:   S(=O)(=O)(N)c1ccc(\N=C\C=C\c2ccccc2)cc1
InChI:   InChI=1/C15H14N2O2S/c16-20(18,19)15-10-8-14(9-11-15)17-12-4-7-13-5-2-1-3-6-13/h1-12H,(H2,16,18,19)/b7-4+,17-12+

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Potential Energy
Epot(MMFF94)=32.7018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.355 g/mol  logS: -4.04205  SlogP: 2.7497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197793  Sterimol/B1: 2.71732  Sterimol/B2: 3.51832  Sterimol/B3: 3.52745
  Sterimol/B4: 4.07839  Sterimol/L: 18.6249 
 
 Surface and Volume Properties
  Accessible surface: 541.282  Positive charged surface: 271.702  Negative charged surface: 269.58  Volume: 265.75
  Hydrophobic surface: 386.958  Hydrophilic surface: 154.324
 
 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


MMs03320267
PUBCHEM-ZINC05600221