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NCID-ZINC01690007

 MMsINC code: MMs02322399
Type: Neutral
Formula: C7H6ClNO5S
SMILES:   Clc1c(cc(S(O)(=O)=O)cc1[N+](=O)[O-])C
InChI:   InChI=1/C7H6ClNO5S/c1-4-2-5(15(12,13)14)3-6(7(4)8)9(10)11/h2-3H,1H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=43.6212 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: 0.0554552  Sterimol/B1: 2.31874  Sterimol/B2: 2.74168  Sterimol/B3: 2.83812
  Sterimol/B4: 7.72022  Sterimol/L: 11.0599 
 
 Surface and Volume Properties
  Accessible surface: 382.811  Positive charged surface: 124.76  Negative charged surface: 258.051  Volume: 176.75
  Hydrophobic surface: 187.828  Hydrophilic surface: 194.983
 
 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


MMs02322400
NCID-ZINC01690007