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NCID-ZINC05812589

 MMsINC code: MMs02501670
Type: Ionized
Formula: C6H3Cl2O3S-
SMILES:   Clc1cc(Cl)cc(S(=O)[O-])c1O
InChI:   InChI=1/C6H4Cl2O3S/c7-3-1-4(8)6(9)5(2-3)12(10)11/h1-2,9H,(H,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.19025 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: 0.033672  Sterimol/B1: 2.26827  Sterimol/B2: 2.75029  Sterimol/B3: 3.15335
  Sterimol/B4: 6.44373  Sterimol/L: 9.90234 
 
 Surface and Volume Properties
  Accessible surface: 345.707  Positive charged surface: 98.7552  Negative charged surface: 246.952  Volume: 156
  Hydrophobic surface: 255.591  Hydrophilic surface: 90.116
 
 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:


MMs02501669
NCID-ZINC05812589