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ASINEX-ZINC01363202

 MMsINC code: MMs00247472
Type: Neutral
Formula: C20H20FN3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)c1onc(n1)-c1ccc(cc1)C)c1cc(F)ccc1
InChI:   InChI=1/C20H20FN3O3S/c1-14-7-9-15(10-8-14)19-22-20(27-23-19)16-4-3-11-24(13-16)28(25,26)18-6-2-5-17(21)12-18/h2,5-10,12,16H,3-4,11,13H2,1H3/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6698 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: 0.0499866  Sterimol/B1: 3.66635  Sterimol/B2: 4.28594  Sterimol/B3: 4.6219
  Sterimol/B4: 6.61502  Sterimol/L: 20.0901 
 
 Surface and Volume Properties
  Accessible surface: 655.603  Positive charged surface: 351.509  Negative charged surface: 304.094  Volume: 354.5
  Hydrophobic surface: 555.852  Hydrophilic surface: 99.751
 
 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.