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ASINEX-ZINC00803495

 MMsINC code: MMs00171426
Type: Neutral
Formula: C17H15FN2OS
SMILES:   s1c2CC(CCc2c(C#N)c1NC(=O)c1ccccc1F)C
InChI:   InChI=1/C17H15FN2OS/c1-10-6-7-11-13(9-19)17(22-15(11)8-10)20-16(21)12-4-2-3-5-14(12)18/h2-5,10H,6-8H2,1H3,(H,20,21)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.384 g/mol  logS: -5.56982  SlogP: 4.13592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132366  Sterimol/B1: 2.80479  Sterimol/B2: 3.09331  Sterimol/B3: 3.1417
  Sterimol/B4: 6.80666  Sterimol/L: 17.408 
 
 Surface and Volume Properties
  Accessible surface: 537.074  Positive charged surface: 309.927  Negative charged surface: 227.147  Volume: 289
  Hydrophobic surface: 421.057  Hydrophilic surface: 116.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.