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ASINEX-ZINC01760549

 MMsINC code: MMs00256450
Type: Neutral
Formula: C12H6Cl2N2O6S
SMILES:   Clc1cc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1Cl
InChI:   InChI=1/C12H6Cl2N2O6S/c13-9-3-2-8(6-10(9)14)23(21,22)12-4-1-7(15(17)18)5-11(12)16(19)20/h1-6H

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Potential Energy
Epot(MMFF94)=96.9114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.16 g/mol  logS: -6.39847  SlogP: 3.6426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158893  Sterimol/B1: 2.86672  Sterimol/B2: 4.21489  Sterimol/B3: 4.61948
  Sterimol/B4: 6.39218  Sterimol/L: 14.3463 
 
 Surface and Volume Properties
  Accessible surface: 498.639  Positive charged surface: 115.607  Negative charged surface: 383.032  Volume: 265.25
  Hydrophobic surface: 311.446  Hydrophilic surface: 187.193
 
 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.