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ASINEX-ZINC04875720

 MMsINC code: MMs00392342
Type: Neutral
Formula: C20H22FN3O3S
SMILES:   s1cccc1C(=O)NCC(=O)N(CC(=O)NC1CCCC1)c1ccccc1F
InChI:   InChI=1/C20H22FN3O3S/c21-15-8-3-4-9-16(15)24(13-18(25)23-14-6-1-2-7-14)19(26)12-22-20(27)17-10-5-11-28-17/h3-5,8-11,14H,1-2,6-7,12-13H2,(H,22,27)(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7967 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: 0.0639964  Sterimol/B1: 2.76516  Sterimol/B2: 2.99262  Sterimol/B3: 4.65926
  Sterimol/B4: 10.3434  Sterimol/L: 18.812 
 
 Surface and Volume Properties
  Accessible surface: 677.926  Positive charged surface: 397.478  Negative charged surface: 280.448  Volume: 367.125
  Hydrophobic surface: 568.937  Hydrophilic surface: 108.989
 
 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.