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NCID-ZINC01563106

 MMsINC code: MMs02224920
Type: Neutral
Formula: C12H14O4S
SMILES:   S(\C(=C/C(OCC)=O)\C)c1cc(O)ccc1O
InChI:   InChI=1/C12H14O4S/c1-3-16-12(15)6-8(2)17-11-7-9(13)4-5-10(11)14/h4-7,13-14H,3H2,1-2H3/b8-6-

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Potential Energy
Epot(MMFF94)=70.7402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.306 g/mol  logS: -2.99649  SlogP: 2.6568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112356  Sterimol/B1: 3.18945  Sterimol/B2: 3.96097  Sterimol/B3: 4.64215
  Sterimol/B4: 5.23669  Sterimol/L: 14.0901 
 
 Surface and Volume Properties
  Accessible surface: 486.054  Positive charged surface: 306.654  Negative charged surface: 179.4  Volume: 232
  Hydrophobic surface: 311.961  Hydrophilic surface: 174.093
 
 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: no related molecules available.