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NCID-ZINC05395380

 MMsINC code: MMs02458624
Type: Neutral
Formula: C12H6Cl3N3O6S
SMILES:   Clc1c(Cl)c(Cl)ccc1S(=O)(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O
-]
InChI:   InChI=1/C12H6Cl3N3O6S/c13-7-2-4-10(12(15)11(7)14)25(23,24)16-8-3-1-6(17(19)20)5-9(8)18(21)22/h1-5,16H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.62 g/mol  logS: -6.83005  SlogP: 4.264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122014  Sterimol/B1: 3.93147  Sterimol/B2: 4.16622  Sterimol/B3: 4.83663
  Sterimol/B4: 6.69836  Sterimol/L: 13.8428 
 
 Surface and Volume Properties
  Accessible surface: 536.648  Positive charged surface: 113.801  Negative charged surface: 422.847  Volume: 290
  Hydrophobic surface: 318.264  Hydrophilic surface: 218.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.