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ASINEX-ZINC01359712

 MMsINC code: MMs00245784
Type: Neutral
Formula: C19H18FN3O2S
SMILES:   s1cccc1CC(=O)N1CC(CCC1)c1onc(n1)-c1ccc(F)cc1
InChI:   InChI=1/C19H18FN3O2S/c20-15-7-5-13(6-8-15)18-21-19(25-22-18)14-3-1-9-23(12-14)17(24)11-16-4-2-10-26-16/h2,4-8,10,14H,1,3,9,11-12H2/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=76.6217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.436 g/mol  logS: -5.6433  SlogP: 3.88587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515922  Sterimol/B1: 2.79569  Sterimol/B2: 2.89502  Sterimol/B3: 4.35392
  Sterimol/B4: 7.82998  Sterimol/L: 18.988 
 
 Surface and Volume Properties
  Accessible surface: 625.313  Positive charged surface: 339.319  Negative charged surface: 285.993  Volume: 335.25
  Hydrophobic surface: 556.498  Hydrophilic surface: 68.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.