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MAYBRIDGE-ZINC00120233

 MMsINC code: MMs02135130
Type: Neutral
Formula: C13H8ClF2NO2S
SMILES:   Clc1cc([N+](=O)[O-])ccc1CSc1ccc(F)cc1F
InChI:   InChI=1/C13H8ClF2NO2S/c14-11-6-10(17(18)19)3-1-8(11)7-20-13-4-2-9(15)5-12(13)16/h1-6H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.727 g/mol  logS: -6.28866  SlogP: 5.0851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726272  Sterimol/B1: 2.33599  Sterimol/B2: 2.79296  Sterimol/B3: 4.52026
  Sterimol/B4: 5.58343  Sterimol/L: 16.1186 
 
 Surface and Volume Properties
  Accessible surface: 485.352  Positive charged surface: 161.296  Negative charged surface: 324.056  Volume: 247.25
  Hydrophobic surface: 373.995  Hydrophilic surface: 111.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.