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IFLAB-ZINC04134578

 MMsINC code: MMs02019469
Type: Neutral
Formula: C12H7ClN2O5S
SMILES:   Clc1ccc([N+](=O)[O-])cc1S(=O)(=O)N=C1C=CC(=O)C=C1
InChI:   InChI=1/C12H7ClN2O5S/c13-11-6-3-9(15(17)18)7-12(11)21(19,20)14-8-1-4-10(16)5-2-8/h1-7H

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Potential Energy
Epot(MMFF94)=52.3393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.716 g/mol  logS: -5.07996  SlogP: 2.073  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.069575  Sterimol/B1: 3.26214  Sterimol/B2: 3.59183  Sterimol/B3: 3.86595
  Sterimol/B4: 5.15941  Sterimol/L: 15.8182 
 
 Surface and Volume Properties
  Accessible surface: 488.779  Positive charged surface: 154.731  Negative charged surface: 334.048  Volume: 248.25
  Hydrophobic surface: 300.638  Hydrophilic surface: 188.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.