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PUBCHEM-ZINC05883477

 MMsINC code: MMs03427432
Type: Neutral
Formula: C7H12O3S2
SMILES:   S(C(CO)CSC(=O)C)C(=O)C
InChI:   InChI=1/C7H12O3S2/c1-5(9)11-4-7(3-8)12-6(2)10/h7-8H,3-4H2,1-2H3/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=24.2345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.302 g/mol  logS: -2.1611  SlogP: 0.9067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629919  Sterimol/B1: 2.86222  Sterimol/B2: 2.95297  Sterimol/B3: 3.07611
  Sterimol/B4: 5.52721  Sterimol/L: 12.9243 
 
 Surface and Volume Properties
  Accessible surface: 407.496  Positive charged surface: 248.507  Negative charged surface: 158.988  Volume: 183.875
  Hydrophobic surface: 247.087  Hydrophilic surface: 160.409
 
 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.