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ASINEX-ZINC04875742

 MMsINC code: MMs00392348
Type: Neutral
Formula: C20H22FN3O3S
SMILES:   s1cccc1C(=O)NCC(=O)N(CC(=O)NC1CCCC1)c1ccc(F)cc1
InChI:   InChI=1/C20H22FN3O3S/c21-14-7-9-16(10-8-14)24(13-18(25)23-15-4-1-2-5-15)19(26)12-22-20(27)17-6-3-11-28-17/h3,6-11,15H,1-2,4-5,12-13H2,(H,22,27)(H,23,25)

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Potential Energy
Epot(MMFF94)=84.6794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.478 g/mol  logS: -4.65159  SlogP: 2.709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606385  Sterimol/B1: 3.38948  Sterimol/B2: 3.43167  Sterimol/B3: 4.32717
  Sterimol/B4: 9.69734  Sterimol/L: 18.9166 
 
 Surface and Volume Properties
  Accessible surface: 682.311  Positive charged surface: 389.23  Negative charged surface: 293.082  Volume: 368.875
  Hydrophobic surface: 572.7  Hydrophilic surface: 109.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.