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PUBCHEM-ZINC03014399

 MMsINC code: MMs02979809
Type: Neutral
Formula: C11H10O3S
SMILES:   S(=O)(=O)(CO)c1cc2c(cc1)cccc2
InChI:   InChI=1/C11H10O3S/c12-8-15(13,14)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.264 g/mol  logS: -2.90641  SlogP: 1.5633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889538  Sterimol/B1: 3.13234  Sterimol/B2: 3.83619  Sterimol/B3: 4.13233
  Sterimol/B4: 4.26123  Sterimol/L: 12.344 
 
 Surface and Volume Properties
  Accessible surface: 405.41  Positive charged surface: 204.55  Negative charged surface: 189.789  Volume: 195.25
  Hydrophobic surface: 286.127  Hydrophilic surface: 119.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.