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NCID-ZINC01622827

 MMsINC code: MMs02270401
Type: Neutral
Formula: C12H6Cl2N2O4S
SMILES:   Clc1cc([N+](=O)[O-])c(Sc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChI:   InChI=1/C12H6Cl2N2O4S/c13-7-1-3-11(9(5-7)15(17)18)21-12-4-2-8(14)6-10(12)16(19)20/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.162 g/mol  logS: -7.27918  SlogP: 4.961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185164  Sterimol/B1: 3.1063  Sterimol/B2: 3.69357  Sterimol/B3: 5.22963
  Sterimol/B4: 6.74151  Sterimol/L: 13.7111 
 
 Surface and Volume Properties
  Accessible surface: 483.794  Positive charged surface: 121.385  Negative charged surface: 362.409  Volume: 257.375
  Hydrophobic surface: 333.06  Hydrophilic surface: 150.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.