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PUBCHEM-ZINC05531855

 MMsINC code: MMs03300115
Type: Neutral
Formula: C17H14N2O2S
SMILES:   S1\C(=C\c2ccc(O)cc2)\C(=O)N=C1Nc1ccc(cc1)C
InChI:   InChI=1/C17H14N2O2S/c1-11-2-6-13(7-3-11)18-17-19-16(21)15(22-17)10-12-4-8-14(20)9-5-12/h2-10,20H,1H3,(H,18,19,21)/b15-10-

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Potential Energy
Epot(MMFF94)=101.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.377 g/mol  logS: -5.12126  SlogP: 3.78302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0076456  Sterimol/B1: 2.33642  Sterimol/B2: 2.77854  Sterimol/B3: 4.25631
  Sterimol/B4: 4.61883  Sterimol/L: 18.1426 
 
 Surface and Volume Properties
  Accessible surface: 552.581  Positive charged surface: 300.511  Negative charged surface: 252.07  Volume: 285.125
  Hydrophobic surface: 387.918  Hydrophilic surface: 164.663
 
 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.