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PUBCHEM-ZINC03196705

 MMsINC code: MMs03007182
Type: Neutral
Formula: C13H10ClN3O4S
SMILES:   Clc1ccc(cc1[N+](=O)[O-])\C=N\c1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C13H10ClN3O4S/c14-12-6-1-9(7-13(12)17(18)19)8-16-10-2-4-11(5-3-10)22(15,20)21/h1-8H,(H2,15,20,21)/b16-8+

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Potential Energy
Epot(MMFF94)=48.7004 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: 0.0267573  Sterimol/B1: 2.65835  Sterimol/B2: 2.91454  Sterimol/B3: 3.54495
  Sterimol/B4: 5.83087  Sterimol/L: 17.3673 
 
 Surface and Volume Properties
  Accessible surface: 538.502  Positive charged surface: 223.52  Negative charged surface: 314.982  Volume: 270
  Hydrophobic surface: 317.117  Hydrophilic surface: 221.385
 
 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


MMs03007183
PUBCHEM-ZINC03196705