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PUBCHEM-ZINC05839998

 MMsINC code: MMs03410208
Type: Neutral
Formula: C7H6ClNO4S
SMILES:   ClNS(=O)(=O)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C7H6ClNO4S/c8-9-14(12,13)6-3-1-5(2-4-6)7(10)11/h1-4,9H,(H,10,11)

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Potential Energy
Epot(MMFF94)=20.6804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.647 g/mol  logS: -2.3521  SlogP: 0.8169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705032  Sterimol/B1: 2.43271  Sterimol/B2: 3.12832  Sterimol/B3: 3.83903
  Sterimol/B4: 4.95246  Sterimol/L: 11.5652 
 
 Surface and Volume Properties
  Accessible surface: 378.795  Positive charged surface: 210.379  Negative charged surface: 168.416  Volume: 175.125
  Hydrophobic surface: 190.575  Hydrophilic surface: 188.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03410209
PUBCHEM-ZINC05839998