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IBS-ZINC02305156

 MMsINC code: MMs01828250
Type: Ionized
Formula: C7H13O4S2-
SMILES:   S(=O)(=O)(CCSC(C(=O)[O-])C)CC
InChI:   InChI=1/C7H14O4S2/c1-3-13(10,11)5-4-12-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/p-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=22.8795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.309 g/mol  logS: -1.6043  SlogP: -0.7073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053472  Sterimol/B1: 3.08333  Sterimol/B2: 3.37962  Sterimol/B3: 3.44804
  Sterimol/B4: 4.14732  Sterimol/L: 14.2647 
 
 Surface and Volume Properties
  Accessible surface: 424.466  Positive charged surface: 218.391  Negative charged surface: 206.075  Volume: 192.5
  Hydrophobic surface: 209.881  Hydrophilic surface: 214.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs01828249
IBS-ZINC02305156