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ASINEX-ZINC00416593

 MMsINC code: MMs00131624
Type: Neutral
Formula: C17H14FN3O2S
SMILES:   s1c(nnc1NC(=O)c1ccc(cc1)C)COc1ccccc1F
InChI:   InChI=1/C17H14FN3O2S/c1-11-6-8-12(9-7-11)16(22)19-17-21-20-15(24-17)10-23-14-5-3-2-4-13(14)18/h2-9H,10H2,1H3,(H,19,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.382 g/mol  logS: -5.71208  SlogP: 4.08332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280282  Sterimol/B1: 2.70225  Sterimol/B2: 3.35375  Sterimol/B3: 3.69283
  Sterimol/B4: 4.07713  Sterimol/L: 21.052 
 
 Surface and Volume Properties
  Accessible surface: 601.593  Positive charged surface: 295.076  Negative charged surface: 306.517  Volume: 303.375
  Hydrophobic surface: 498.411  Hydrophilic surface: 103.182
 
 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.