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PUBCHEM-ZINC05520433

 MMsINC code: MMs03295924
Type: Neutral
Formula: C16H12N2O2S2
SMILES:   S1\C(=C\c2ccccc2O)\C(=O)N(Nc2ccccc2)C1=S
InChI:   InChI=1/C16H12N2O2S2/c19-13-9-5-4-6-11(13)10-14-15(20)18(16(21)22-14)17-12-7-2-1-3-8-12/h1-10,17,19H/b14-10-

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Potential Energy
Epot(MMFF94)=124.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.416 g/mol  logS: -5.39715  SlogP: 3.6205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693742  Sterimol/B1: 2.96954  Sterimol/B2: 4.02353  Sterimol/B3: 5.04204
  Sterimol/B4: 5.60884  Sterimol/L: 16.6711 
 
 Surface and Volume Properties
  Accessible surface: 544.974  Positive charged surface: 253.09  Negative charged surface: 291.884  Volume: 288.875
  Hydrophobic surface: 352.981  Hydrophilic surface: 191.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.