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NCID-ZINC05186635

 MMsINC code: MMs02446880
Type: Neutral
Formula: C8H12O4S3
SMILES:   S(C(=O)C)C1CS(=O)(=O)CC1SC(=O)C
InChI:   InChI=1/C8H12O4S3/c1-5(9)13-7-3-15(11,12)4-8(7)14-6(2)10/h7-8H,3-4H2,1-2H3/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=20.9177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.378 g/mol  logS: -2.62365  SlogP: 0.7114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715144  Sterimol/B1: 2.50952  Sterimol/B2: 2.98809  Sterimol/B3: 3.09685
  Sterimol/B4: 7.43712  Sterimol/L: 13.2163 
 
 Surface and Volume Properties
  Accessible surface: 436.215  Positive charged surface: 209.491  Negative charged surface: 226.724  Volume: 213.375
  Hydrophobic surface: 252.043  Hydrophilic surface: 184.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.