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ASINEX-ZINC00314657

 MMsINC code: MMs00116842
Type: Neutral
Formula: C13H10ClN3O4S
SMILES:   Clc1ccc([N+](=O)[O-])cc1\C=N\c1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C13H10ClN3O4S/c14-13-6-3-11(17(18)19)7-9(13)8-16-10-1-4-12(5-2-10)22(15,20)21/h1-8H,(H2,15,20,21)/b16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.759 g/mol  logS: -5.06075  SlogP: 2.6462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273439  Sterimol/B1: 2.65186  Sterimol/B2: 3.43574  Sterimol/B3: 3.55114
  Sterimol/B4: 5.80347  Sterimol/L: 17.2659 
 
 Surface and Volume Properties
  Accessible surface: 532.211  Positive charged surface: 219.031  Negative charged surface: 313.179  Volume: 267.25
  Hydrophobic surface: 305.475  Hydrophilic surface: 226.736
 
 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


MMs00116843
ASINEX-ZINC00314657