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NCID-ZINC01595773

 MMsINC code: MMs02250000
Type: Neutral
Formula: C13H9Cl2N3O4S
SMILES:   Clc1cc(ccc1Cl)\C=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H9Cl2N3O4S/c14-12-6-1-9(7-13(12)15)8-16-17-23(21,22)11-4-2-10(3-5-11)18(19)20/h1-8,17H/b16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.204 g/mol  logS: -5.77145  SlogP: 3.214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966171  Sterimol/B1: 2.60796  Sterimol/B2: 5.24898  Sterimol/B3: 5.30994
  Sterimol/B4: 5.41569  Sterimol/L: 14.9796 
 
 Surface and Volume Properties
  Accessible surface: 561.59  Positive charged surface: 187.378  Negative charged surface: 374.212  Volume: 284.625
  Hydrophobic surface: 369.793  Hydrophilic surface: 191.797
 
 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.