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PUBCHEM-ZINC04472608

 MMsINC code: MMs03123965
Type: Neutral
Formula: C13H10O2S
SMILES:   s1cc(cc1)\C=C/c1ccccc1C(O)=O
InChI:   InChI=1/C13H10O2S/c14-13(15)12-4-2-1-3-11(12)6-5-10-7-8-16-9-10/h1-9H,(H,14,15)/b6-5-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.287 g/mol  logS: -3.56876  SlogP: 3.6167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168933  Sterimol/B1: 2.19142  Sterimol/B2: 2.6459  Sterimol/B3: 4.68266
  Sterimol/B4: 6.34521  Sterimol/L: 11.7543 
 
 Surface and Volume Properties
  Accessible surface: 407.165  Positive charged surface: 200.273  Negative charged surface: 206.892  Volume: 213.75
  Hydrophobic surface: 322.969  Hydrophilic surface: 84.196
 
 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


MMs03123966
PUBCHEM-ZINC04472608