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PUBCHEM-ZINC02525874

 MMsINC code: MMs02893545
Type: Ionized
Formula: C10H6ClO3S-
SMILES:   Clc1c2c(cc(S(=O)(=O)[O-])cc2)ccc1
InChI:   InChI=1/C10H7ClO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,(H,12,13,14)/p-1

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Potential Energy
Epot(MMFF94)=44.0556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.674 g/mol  logS: -4.11864  SlogP: 2.3973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220887  Sterimol/B1: 2.53785  Sterimol/B2: 2.89117  Sterimol/B3: 3.23053
  Sterimol/B4: 6.02342  Sterimol/L: 11.7957 
 
 Surface and Volume Properties
  Accessible surface: 391.102  Positive charged surface: 110.51  Negative charged surface: 269.521  Volume: 187.75
  Hydrophobic surface: 276.936  Hydrophilic surface: 114.166
 
 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:


MMs02893544
PUBCHEM-ZINC02525874