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ASINEX-ZINC01363196

 MMsINC code: MMs00247470
Type: Neutral
Formula: C20H20FN3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)c1onc(n1)-c1ccc(cc1)C)c1ccccc1F
InChI:   InChI=1/C20H20FN3O3S/c1-14-8-10-15(11-9-14)19-22-20(27-23-19)16-5-4-12-24(13-16)28(25,26)18-7-3-2-6-17(18)21/h2-3,6-11,16H,4-5,12-13H2,1H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=61.8019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.462 g/mol  logS: -6.1225  SlogP: 3.75242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676495  Sterimol/B1: 3.52132  Sterimol/B2: 4.59937  Sterimol/B3: 4.87719
  Sterimol/B4: 6.12015  Sterimol/L: 17.3259 
 
 Surface and Volume Properties
  Accessible surface: 636.47  Positive charged surface: 352.48  Negative charged surface: 283.989  Volume: 355.625
  Hydrophobic surface: 532.67  Hydrophilic surface: 103.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.