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PUBCHEM-ZINC06159107

 MMsINC code: MMs03570211
Type: Neutral
Formula: C13H10O3S
SMILES:   s1c(ccc1C(=O)C)-c1ccc(cc1)C(O)=O
InChI:   InChI=1/C13H10O3S/c1-8(14)11-6-7-12(17-11)9-2-4-10(5-3-9)13(15)16/h2-7H,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.286 g/mol  logS: -3.8684  SlogP: 3.3159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.004145  Sterimol/B1: 2.19363  Sterimol/B2: 2.51232  Sterimol/B3: 2.63728
  Sterimol/B4: 5.32386  Sterimol/L: 15.596 
 
 Surface and Volume Properties
  Accessible surface: 446.796  Positive charged surface: 211.583  Negative charged surface: 235.213  Volume: 223.125
  Hydrophobic surface: 308.912  Hydrophilic surface: 137.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03570212
PUBCHEM-ZINC06159107