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NCID-ZINC01856889

 MMsINC code: MMs02372273
Type: Neutral
Formula: C13H12O4S
SMILES:   S(Cc1cc(O)c(O)c(O)c1)c1ccc(O)cc1
InChI:   InChI=1/C13H12O4S/c14-9-1-3-10(4-2-9)18-7-8-5-11(15)13(17)12(16)6-8/h1-6,14-17H,7H2

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Potential Energy
Epot(MMFF94)=66.8163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.301 g/mol  logS: -2.72638  SlogP: 3.0677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633142  Sterimol/B1: 2.94532  Sterimol/B2: 3.99032  Sterimol/B3: 4.32606
  Sterimol/B4: 4.83031  Sterimol/L: 15.7182 
 
 Surface and Volume Properties
  Accessible surface: 477.986  Positive charged surface: 278.379  Negative charged surface: 199.607  Volume: 232.5
  Hydrophobic surface: 249.065  Hydrophilic surface: 228.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.