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ASINEX-ZINC04875747

 MMsINC code: MMs00392349
Type: Neutral
Formula: C21H24FN3O3S
SMILES:   s1cccc1C(=O)NCC(=O)N(Cc1ccc(F)cc1)CC(=O)NC1CCCC1
InChI:   InChI=1/C21H24FN3O3S/c22-16-9-7-15(8-10-16)13-25(14-19(26)24-17-4-1-2-5-17)20(27)12-23-21(28)18-6-3-11-29-18/h3,6-11,17H,1-2,4-5,12-14H2,(H,23,28)(H,24,26)

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Potential Energy
Epot(MMFF94)=74.2909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.505 g/mol  logS: -4.59563  SlogP: 2.971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051311  Sterimol/B1: 2.9065  Sterimol/B2: 3.37487  Sterimol/B3: 3.60824
  Sterimol/B4: 11.4344  Sterimol/L: 18.6079 
 
 Surface and Volume Properties
  Accessible surface: 705.193  Positive charged surface: 393.976  Negative charged surface: 311.217  Volume: 384.375
  Hydrophobic surface: 586.999  Hydrophilic surface: 118.194
 
 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.