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ASINEX-ZINC00134128

 MMsINC code: MMs00080772
Type: Neutral
Formula: C13H11F3N2OS
SMILES:   s1c(cnc1NC(=O)C)Cc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C13H11F3N2OS/c1-8(19)18-12-17-7-11(20-12)6-9-3-2-4-10(5-9)13(14,15)16/h2-5,7H,6H2,1H3,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.304 g/mol  logS: -4.0781  SlogP: 4.02257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107736  Sterimol/B1: 2.74605  Sterimol/B2: 3.88273  Sterimol/B3: 4.85244
  Sterimol/B4: 4.95109  Sterimol/L: 14.818 
 
 Surface and Volume Properties
  Accessible surface: 494.665  Positive charged surface: 239.607  Negative charged surface: 255.058  Volume: 247.875
  Hydrophobic surface: 318.33  Hydrophilic surface: 176.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.