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PUBCHEM-ZINC05933918

 MMsINC code: MMs03451788
Type: Neutral
Formula: C9H11NO2S
SMILES:   S(CCO)C(=O)Nc1ccccc1
InChI:   InChI=1/C9H11NO2S/c11-6-7-13-9(12)10-8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.258 g/mol  logS: -2.43227  SlogP: 1.944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196996  Sterimol/B1: 2.55161  Sterimol/B2: 2.83139  Sterimol/B3: 3.33179
  Sterimol/B4: 4.51166  Sterimol/L: 14.5139 
 
 Surface and Volume Properties
  Accessible surface: 406.862  Positive charged surface: 248.268  Negative charged surface: 158.594  Volume: 183.875
  Hydrophobic surface: 270.465  Hydrophilic surface: 136.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.