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NCID-ZINC01605558

 MMsINC code: MMs02257764
Type: Neutral
Formula: C7H4Cl2N2O6S
SMILES:   ClC(Cl)S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C7H4Cl2N2O6S/c8-7(9)18(16,17)6-2-1-4(10(12)13)3-5(6)11(14)15/h1-3,7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.089 g/mol  logS: -4.07308  SlogP: 2.4578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106921  Sterimol/B1: 2.59984  Sterimol/B2: 3.32356  Sterimol/B3: 3.96265
  Sterimol/B4: 6.36701  Sterimol/L: 11.6918 
 
 Surface and Volume Properties
  Accessible surface: 403.881  Positive charged surface: 84.2813  Negative charged surface: 319.6  Volume: 202.625
  Hydrophobic surface: 115.223  Hydrophilic surface: 288.658
 
 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.