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NCID-ZINC01760548

 MMsINC code: MMs02367031
Type: Neutral
Formula: C12H8ClNO4S
SMILES:   Clc1ccc(S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChI:   InChI=1/C12H8ClNO4S/c13-9-5-7-10(8-6-9)19(17,18)12-4-2-1-3-11(12)14(15)16/h1-8H

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Potential Energy
Epot(MMFF94)=104.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.718 g/mol  logS: -4.87395  SlogP: 3.081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17985  Sterimol/B1: 2.96635  Sterimol/B2: 3.82637  Sterimol/B3: 4.90584
  Sterimol/B4: 5.31279  Sterimol/L: 13.0755 
 
 Surface and Volume Properties
  Accessible surface: 444.287  Positive charged surface: 152.599  Negative charged surface: 291.688  Volume: 230.625
  Hydrophobic surface: 340.734  Hydrophilic surface: 103.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.