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NCID-ZINC01732153

 MMsINC code: MMs02354902
Type: Neutral
Formula: C7H6Cl2O3S
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.094 g/mol  logS: -2.84757  SlogP: 2.0819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101037  Sterimol/B1: 2.42205  Sterimol/B2: 3.04195  Sterimol/B3: 3.06916
  Sterimol/B4: 5.93921  Sterimol/L: 12.2848 
 
 Surface and Volume Properties
  Accessible surface: 374.58  Positive charged surface: 128.196  Negative charged surface: 246.384  Volume: 175.5
  Hydrophobic surface: 262.231  Hydrophilic surface: 112.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02354903
NCID-ZINC01732153