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NCID-ZINC01690007

 MMsINC code: MMs02322400
Type: Ionized
Formula: C7H5ClNO5S-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.638 g/mol  logS: -3.19146  SlogP: 1.46072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827688  Sterimol/B1: 2.51064  Sterimol/B2: 2.92199  Sterimol/B3: 3.21448
  Sterimol/B4: 7.09538  Sterimol/L: 10.5395 
 
 Surface and Volume Properties
  Accessible surface: 382.843  Positive charged surface: 92.0618  Negative charged surface: 290.781  Volume: 175.125
  Hydrophobic surface: 188.346  Hydrophilic surface: 194.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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:


MMs02322399
NCID-ZINC01690007