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PUBCHEM-ZINC05431133

 MMsINC code: MMs03267922
Type: Neutral
Formula: C10H12O2S
SMILES:   S(=O)(CCC(=O)C)c1ccccc1
InChI:   InChI=1/C10H12O2S/c1-9(11)7-8-13(12)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=29.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.27 g/mol  logS: -1.89568  SlogP: 1.7733  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0669614  Sterimol/B1: 3.08312  Sterimol/B2: 3.60186  Sterimol/B3: 3.77044
  Sterimol/B4: 3.90427  Sterimol/L: 13.5496 
 
 Surface and Volume Properties
  Accessible surface: 404.217  Positive charged surface: 240.684  Negative charged surface: 163.532  Volume: 188.5
  Hydrophobic surface: 324.711  Hydrophilic surface: 79.506
 
 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.