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PUBCHEM-ZINC05682898

 MMsINC code: MMs03346393
Type: Neutral
Formula: C17H13NO2S2
SMILES:   S1\C(=C\c2cc(O)ccc2)\C(=O)N(Cc2ccccc2)C1=S
InChI:   InChI=1/C17H13NO2S2/c19-14-8-4-7-13(9-14)10-15-16(20)18(17(21)22-15)11-12-5-2-1-3-6-12/h1-10,19H,11H2/b15-10-

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Potential Energy
Epot(MMFF94)=79.1755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.428 g/mol  logS: -5.6439  SlogP: 4.06  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683474  Sterimol/B1: 2.28513  Sterimol/B2: 3.35648  Sterimol/B3: 5.26523
  Sterimol/B4: 6.49501  Sterimol/L: 15.6477 
 
 Surface and Volume Properties
  Accessible surface: 545.383  Positive charged surface: 264.612  Negative charged surface: 280.772  Volume: 294.625
  Hydrophobic surface: 364.535  Hydrophilic surface: 180.848
 
 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.