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ENAMINE-ZINC02807112

 MMsINC code: MMs01287725
Type: Neutral
Formula: C17H14N2O2S
SMILES:   S(=O)(=O)(N\N=C\c1c2c(ccc1)cccc2)c1ccccc1
InChI:   InChI=1/C17H14N2O2S/c20-22(21,16-10-2-1-3-11-16)19-18-13-15-9-6-8-14-7-4-5-12-17(14)15/h1-13,19H/b18-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.377 g/mol  logS: -5.39052  SlogP: 3.1522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100703  Sterimol/B1: 2.5247  Sterimol/B2: 3.54256  Sterimol/B3: 5.69516
  Sterimol/B4: 6.46517  Sterimol/L: 13.4492 
 
 Surface and Volume Properties
  Accessible surface: 513.527  Positive charged surface: 247.646  Negative charged surface: 254.237  Volume: 285.75
  Hydrophobic surface: 405.031  Hydrophilic surface: 108.496
 
 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.