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PUBCHEM-ZINC06368768

 MMsINC code: MMs03689630
Type: Neutral
Formula: C14H12FN3O2S2
SMILES:   s1cccc1-c1nn(C)c(NS(=O)(=O)c2ccc(F)cc2)c1
InChI:   InChI=1/C14H12FN3O2S2/c1-18-14(9-12(16-18)13-3-2-8-21-13)17-22(19,20)11-6-4-10(15)5-7-11/h2-9,17H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.399 g/mol  logS: -4.00074  SlogP: 3.4477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135345  Sterimol/B1: 2.1153  Sterimol/B2: 2.54094  Sterimol/B3: 5.43116
  Sterimol/B4: 9.0742  Sterimol/L: 13.5099 
 
 Surface and Volume Properties
  Accessible surface: 519.917  Positive charged surface: 248.401  Negative charged surface: 271.516  Volume: 279
  Hydrophobic surface: 422.069  Hydrophilic surface: 97.848
 
 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.