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PUBCHEM-ZINC06092079

 MMsINC code: MMs03538173
Type: Ionized
Formula: C8H7ClNO5S-
SMILES:   Clc1cc(NS(O)=O)ccc1OCC(=O)[O-]
InChI:   InChI=1/C8H8ClNO5S/c9-6-3-5(10-16(13)14)1-2-7(6)15-4-8(11)12/h1-3,10H,4H2,(H,11,12)(H,13,14)/p-1

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Potential Energy
Epot(MMFF94)=39.0775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.665 g/mol  logS: -2.32268  SlogP: -0.5484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450435  Sterimol/B1: 2.42032  Sterimol/B2: 2.5226  Sterimol/B3: 3.45522
  Sterimol/B4: 6.30862  Sterimol/L: 14.3829 
 
 Surface and Volume Properties
  Accessible surface: 429.098  Positive charged surface: 178.095  Negative charged surface: 251.004  Volume: 198.75
  Hydrophobic surface: 199.654  Hydrophilic surface: 229.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03538172
PUBCHEM-ZINC06092079