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NCID-ZINC05732201

 MMsINC code: MMs02491405
Type: Neutral
Formula: C6H12O4S2
SMILES:   S1(=O)(=O)CCCS(=O)(=O)CC1C
InChI:   InChI=1/C6H12O4S2/c1-6-5-11(7,8)3-2-4-12(6,9)10/h6H,2-5H2,1H3/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=55.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.29 g/mol  logS: -0.4907  SlogP: -0.3918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252357  Sterimol/B1: 2.76008  Sterimol/B2: 3.93008  Sterimol/B3: 4.06272
  Sterimol/B4: 5.15812  Sterimol/L: 9.22269 
 
 Surface and Volume Properties
  Accessible surface: 338.867  Positive charged surface: 186.446  Negative charged surface: 152.421  Volume: 163.5
  Hydrophobic surface: 207.836  Hydrophilic surface: 131.031
 
 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.