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NCID-ZINC01633200

 MMsINC code: MMs02277551
Type: Neutral
Formula: C13H13NOS
SMILES:   S(=O)(=NC)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C13H13NOS/c1-14-16(15,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.319 g/mol  logS: -3.09021  SlogP: 3.3075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173949  Sterimol/B1: 1.969  Sterimol/B2: 2.48616  Sterimol/B3: 4.54359
  Sterimol/B4: 7.87918  Sterimol/L: 12.2279 
 
 Surface and Volume Properties
  Accessible surface: 443.502  Positive charged surface: 252.72  Negative charged surface: 190.782  Volume: 226.375
  Hydrophobic surface: 392.394  Hydrophilic surface: 51.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.