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PUBCHEM-ZINC03209697

 MMsINC code: MMs03007948
Type: Neutral
Formula: C6H4ClNO5S
SMILES:   Clc1c([N+](=O)[O-])cccc1S(O)(=O)=O
InChI:   InChI=1/C6H4ClNO5S/c7-6-4(8(9)10)2-1-3-5(6)14(11,12)13/h1-3H,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=36.5468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.619 g/mol  logS: -2.95947  SlogP: 0.9292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357947  Sterimol/B1: 2.46467  Sterimol/B2: 2.55746  Sterimol/B3: 3.32856
  Sterimol/B4: 6.51634  Sterimol/L: 11.2819 
 
 Surface and Volume Properties
  Accessible surface: 356.176  Positive charged surface: 108.099  Negative charged surface: 248.077  Volume: 157.25
  Hydrophobic surface: 169.332  Hydrophilic surface: 186.844
 
 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


MMs03007949
PUBCHEM-ZINC03209697