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PUBCHEM-ZINC05411925

 MMsINC code: MMs03260623
Type: Neutral
Formula: C14H12N2O2S
SMILES:   SC=1NC(=O)\C(=C/C(=C/c2ccccc2)/C)\C(=O)N=1
InChI:   InChI=1/C14H12N2O2S/c1-9(7-10-5-3-2-4-6-10)8-11-12(17)15-14(19)16-13(11)18/h2-8H,1H3,(H2,15,16,17,18,19)/b9-7-

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Potential Energy
Epot(MMFF94)=46.7299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.328 g/mol  logS: -5.57219  SlogP: 1.9585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953852  Sterimol/B1: 2.05158  Sterimol/B2: 3.60589  Sterimol/B3: 3.69803
  Sterimol/B4: 7.59594  Sterimol/L: 14.365 
 
 Surface and Volume Properties
  Accessible surface: 477.398  Positive charged surface: 242.565  Negative charged surface: 234.833  Volume: 247.75
  Hydrophobic surface: 303.059  Hydrophilic surface: 174.339
 
 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.