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NCID-ZINC05188008

 MMsINC code: MMs02447026
Type: Ionized
Formula: C5H10O4S2-2
SMILES:   S([O-])(CCCS(=O)(=O)[O-])(C)#[CH]
InChI:   InChI=1/C5H11O4S2/c1-10(2,6)4-3-5-11(7,8)9/h1H,3-5H2,2H3,(H,7,8,9)/q-1/p-1/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=11.8357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.263 g/mol  logS: -0.07061  SlogP: -0.49551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104525  Sterimol/B1: 2.01839  Sterimol/B2: 2.4364  Sterimol/B3: 3.98408
  Sterimol/B4: 4.94474  Sterimol/L: 12.1645 
 
 Surface and Volume Properties
  Accessible surface: 372.869  Positive charged surface: 134.167  Negative charged surface: 238.702  Volume: 163.25
  Hydrophobic surface: 156.741  Hydrophilic surface: 216.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs02447025
NCID-ZINC05188008