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PUBCHEM-ZINC02173395

 MMsINC code: MMs02881076
Type: Neutral
Formula: C10H12O3S
SMILES:   S(OCC=C)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C10H12O3S/c1-3-8-13-14(11,12)10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.269 g/mol  logS: -2.75028  SlogP: 1.88632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12912  Sterimol/B1: 2.93682  Sterimol/B2: 3.09807  Sterimol/B3: 3.77249
  Sterimol/B4: 6.1171  Sterimol/L: 12.2951 
 
 Surface and Volume Properties
  Accessible surface: 416.086  Positive charged surface: 204.773  Negative charged surface: 211.312  Volume: 194
  Hydrophobic surface: 284.447  Hydrophilic surface: 131.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.