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PUBCHEM-ZINC04946817

 MMsINC code: MMs03185457
Type: Neutral
Formula: C12H17NO4S2
SMILES:   S(=O)(=O)(NC(CCSC)C(OC)=O)c1ccccc1
InChI:   InChI=1/C12H17NO4S2/c1-17-12(14)11(8-9-18-2)13-19(15,16)10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=27.4152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.403 g/mol  logS: -2.82468  SlogP: 1.2596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995671  Sterimol/B1: 2.42016  Sterimol/B2: 3.12301  Sterimol/B3: 4.09662
  Sterimol/B4: 8.44431  Sterimol/L: 15.5537 
 
 Surface and Volume Properties
  Accessible surface: 514.024  Positive charged surface: 308.867  Negative charged surface: 205.157  Volume: 268.125
  Hydrophobic surface: 382.796  Hydrophilic surface: 131.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.