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NCID-ZINC05086647

 MMsINC code: MMs02439567
Type: Neutral
Formula: C11H14O4S
SMILES:   S(OCC1OC1)(=O)(=O)c1ccc(cc1C)C
InChI:   InChI=1/C11H14O4S/c1-8-3-4-11(9(2)5-8)16(12,13)15-7-10-6-14-10/h3-5,10H,6-7H2,1-2H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=57.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.295 g/mol  logS: -2.706  SlogP: 1.40754  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0509525  Sterimol/B1: 2.40071  Sterimol/B2: 2.90508  Sterimol/B3: 3.12354
  Sterimol/B4: 6.97633  Sterimol/L: 13.0434 
 
 Surface and Volume Properties
  Accessible surface: 438.443  Positive charged surface: 217.363  Negative charged surface: 221.081  Volume: 217.75
  Hydrophobic surface: 346.723  Hydrophilic surface: 91.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.