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PUBCHEM-ZINC02166554

 MMsINC code: MMs02879037
Type: Neutral
Formula: C10H13NOS
SMILES:   S(CCC)C(=O)Nc1ccccc1
InChI:   InChI=1/C10H13NOS/c1-2-8-13-10(12)11-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.286 g/mol  logS: -3.16379  SlogP: 3.3617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240679  Sterimol/B1: 2.51233  Sterimol/B2: 2.96043  Sterimol/B3: 3.4723
  Sterimol/B4: 4.36147  Sterimol/L: 14.8166 
 
 Surface and Volume Properties
  Accessible surface: 428.664  Positive charged surface: 257.804  Negative charged surface: 170.86  Volume: 195.25
  Hydrophobic surface: 322.319  Hydrophilic surface: 106.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.