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PUBCHEM-ZINC04228203

 MMsINC code: MMs03104070
Type: Neutral
Formula: C13H12O3S
SMILES:   S(C)c1cc2c(cc(OCC(O)=O)cc2)cc1
InChI:   InChI=1/C13H12O3S/c1-17-12-5-3-9-6-11(16-8-13(14)15)4-2-10(9)7-12/h2-7H,8H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.302 g/mol  logS: -4.33038  SlogP: 3.0251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00710235  Sterimol/B1: 2.37471  Sterimol/B2: 2.37551  Sterimol/B3: 3.70979
  Sterimol/B4: 4.47267  Sterimol/L: 17.0674 
 
 Surface and Volume Properties
  Accessible surface: 463.447  Positive charged surface: 238.296  Negative charged surface: 214.9  Volume: 230.125
  Hydrophobic surface: 308.376  Hydrophilic surface: 155.071
 
 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


MMs03104071
PUBCHEM-ZINC04228203