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ASINEX-ZINC01359634

 MMsINC code: MMs00245731
Type: Neutral
Formula: C20H19ClFN3O3S
SMILES:   Clc1cc(S(=O)(=O)N2CC(CCC2)c2onc(n2)-c2ccc(F)cc2)ccc1C
InChI:   InChI=1/C20H19ClFN3O3S/c1-13-4-9-17(11-18(13)21)29(26,27)25-10-2-3-15(12-25)20-23-19(24-28-20)14-5-7-16(22)8-6-14/h4-9,11,15H,2-3,10,12H2,1H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=69.9815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.907 g/mol  logS: -6.54334  SlogP: 4.40582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562929  Sterimol/B1: 2.36076  Sterimol/B2: 2.90928  Sterimol/B3: 4.98359
  Sterimol/B4: 8.56774  Sterimol/L: 20.0804 
 
 Surface and Volume Properties
  Accessible surface: 671.983  Positive charged surface: 330.81  Negative charged surface: 341.173  Volume: 372.25
  Hydrophobic surface: 573.012  Hydrophilic surface: 98.971
 
 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.