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APOLLO-ZINC01037594

 MMsINC code: MMs00048978
Type: Ionized
Formula: C6H4ClO4S2-
SMILES:   Clc1c(scc1S(=O)(=O)C)C(=O)[O-]
InChI:   InChI=1/C6H5ClO4S2/c1-13(10,11)3-2-12-5(4(3)7)6(8)9/h2H,1H3,(H,8,9)/p-1

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Potential Energy
Epot(MMFF94)=18.7237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.679 g/mol  logS: -2.29638  SlogP: 0.1685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109513  Sterimol/B1: 2.48464  Sterimol/B2: 3.18353  Sterimol/B3: 4.33034
  Sterimol/B4: 5.06057  Sterimol/L: 11.0941 
 
 Surface and Volume Properties
  Accessible surface: 358.576  Positive charged surface: 89.7916  Negative charged surface: 268.784  Volume: 164.875
  Hydrophobic surface: 208.544  Hydrophilic surface: 150.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00048977
APOLLO-ZINC01037594