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ASINEX-ZINC05002559

 MMsINC code: MMs00431933
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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2808 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: 0.0684317  Sterimol/B1: 2.7019  Sterimol/B2: 2.74525  Sterimol/B3: 4.39349
  Sterimol/B4: 7.88898  Sterimol/L: 14.4937 
 
 Surface and Volume Properties
  Accessible surface: 518.023  Positive charged surface: 250.912  Negative charged surface: 267.11  Volume: 296
  Hydrophobic surface: 344.372  Hydrophilic surface: 173.651
 
 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.