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NCID-ZINC01595775

 MMsINC code: MMs02250001
Type: Neutral
Formula: C13H10ClN3O4S
SMILES:   Clc1ccccc1\C=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H10ClN3O4S/c14-13-4-2-1-3-10(13)9-15-16-22(20,21)12-7-5-11(6-8-12)17(18)19/h1-9,16H/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.759 g/mol  logS: -5.03716  SlogP: 2.5606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975957  Sterimol/B1: 2.76073  Sterimol/B2: 4.75594  Sterimol/B3: 5.01627
  Sterimol/B4: 5.94872  Sterimol/L: 14.47 
 
 Surface and Volume Properties
  Accessible surface: 515.209  Positive charged surface: 214.502  Negative charged surface: 300.707  Volume: 270
  Hydrophobic surface: 326.429  Hydrophilic surface: 188.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.