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IBS-ZINC01097149

 MMsINC code: MMs01761130
Type: Neutral
Formula: C15H12N2O2S
SMILES:   S1\C(=C/c2n(ccc2)C)\C(=O)N(c2ccccc2)C1=O
InChI:   InChI=1/C15H12N2O2S/c1-16-9-5-8-12(16)10-13-14(18)17(15(19)20-13)11-6-3-2-4-7-11/h2-10H,1H3/b13-10-

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Potential Energy
Epot(MMFF94)=85.5035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.339 g/mol  logS: -3.29868  SlogP: 3.6252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347848  Sterimol/B1: 2.06382  Sterimol/B2: 2.88597  Sterimol/B3: 3.44187
  Sterimol/B4: 6.30732  Sterimol/L: 15.9624 
 
 Surface and Volume Properties
  Accessible surface: 491.22  Positive charged surface: 254.85  Negative charged surface: 236.37  Volume: 261.25
  Hydrophobic surface: 366.386  Hydrophilic surface: 124.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.