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ENAMINE-ZINC01669670

 MMsINC code: MMs01243245
Type: Neutral
Formula: C7H6ClNO5S
SMILES:   Clc1cc(S(O)(=O)=O)c([N+](=O)[O-])cc1C
InChI:   InChI=1/C7H6ClNO5S/c1-4-2-6(9(10)11)7(3-5(4)8)15(12,13)14/h2-3H,1H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=28.2008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.646 g/mol  logS: -3.11994  SlogP: 1.23762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471818  Sterimol/B1: 2.56086  Sterimol/B2: 3.30646  Sterimol/B3: 4.79762
  Sterimol/B4: 5.05358  Sterimol/L: 10.6719 
 
 Surface and Volume Properties
  Accessible surface: 381.533  Positive charged surface: 121.994  Negative charged surface: 259.539  Volume: 174.875
  Hydrophobic surface: 204.926  Hydrophilic surface: 176.607
 
 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


MMs01243246
ENAMINE-ZINC01669670