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NCID-ZINC05812599

 MMsINC code: MMs02501676
Type: Ionized
Formula: C6H3Cl2O3S-
SMILES:   Clc1cc(S(=O)[O-])cc(Cl)c1O
InChI:   InChI=1/C6H4Cl2O3S/c7-4-1-3(12(10)11)2-5(8)6(4)9/h1-2,9H,(H,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.059 g/mol  logS: -2.76258  SlogP: 1.937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051635  Sterimol/B1: 3.08592  Sterimol/B2: 3.08612  Sterimol/B3: 3.43929
  Sterimol/B4: 6.07713  Sterimol/L: 9.93167 
 
 Surface and Volume Properties
  Accessible surface: 349.22  Positive charged surface: 102.687  Negative charged surface: 246.533  Volume: 158.25
  Hydrophobic surface: 241.315  Hydrophilic surface: 107.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02501675
NCID-ZINC05812599