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ASINEX-ZINC00052648

 MMsINC code: MMs00065576
Type: Neutral
Formula: C10H8F3N3O2S2
SMILES:   s1c(nnc1NS(=O)(=O)c1ccc(cc1)C)C(F)(F)F
InChI:   InChI=1/C10H8F3N3O2S2/c1-6-2-4-7(5-3-6)20(17,18)16-9-15-14-8(19-9)10(11,12)13/h2-5H,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.319 g/mol  logS: -4.34722  SlogP: 2.97762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955279  Sterimol/B1: 2.43662  Sterimol/B2: 3.07385  Sterimol/B3: 4.0774
  Sterimol/B4: 7.50626  Sterimol/L: 13.81 
 
 Surface and Volume Properties
  Accessible surface: 479.444  Positive charged surface: 164.039  Negative charged surface: 315.404  Volume: 234.875
  Hydrophobic surface: 252.037  Hydrophilic surface: 227.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.