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NCID-ZINC01732153

 MMsINC code: MMs02354903
Type: Ionized
Formula: C7H5Cl2O3S-
SMILES:   Clc1cc(Cl)ccc1CS(=O)(=O)[O-]
InChI:   InChI=1/C7H6Cl2O3S/c8-6-2-1-5(7(9)3-6)4-13(10,11)12/h1-3H,4H2,(H,10,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.086 g/mol  logS: -2.91909  SlogP: 2.305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111706  Sterimol/B1: 2.46484  Sterimol/B2: 2.88173  Sterimol/B3: 3.57264
  Sterimol/B4: 6.14005  Sterimol/L: 12.0958 
 
 Surface and Volume Properties
  Accessible surface: 367.159  Positive charged surface: 98.8403  Negative charged surface: 268.319  Volume: 172.375
  Hydrophobic surface: 261.386  Hydrophilic surface: 105.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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:


MMs02354902
NCID-ZINC01732153