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NCID-ZINC05260225

 MMsINC code: MMs02450735
Type: Neutral
Formula: C12H7Cl2N3O6S
SMILES:   Clc1ccc(Cl)cc1S(=O)(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C12H7Cl2N3O6S/c13-7-1-3-9(14)12(5-7)24(22,23)15-10-4-2-8(16(18)19)6-11(10)17(20)21/h1-6,15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.175 g/mol  logS: -6.09576  SlogP: 3.6106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114167  Sterimol/B1: 3.79924  Sterimol/B2: 3.92491  Sterimol/B3: 4.18992
  Sterimol/B4: 6.70231  Sterimol/L: 12.84 
 
 Surface and Volume Properties
  Accessible surface: 518.004  Positive charged surface: 121.201  Negative charged surface: 396.803  Volume: 277.75
  Hydrophobic surface: 299.62  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.