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ASINEX-ZINC04906941

 MMsINC code: MMs00401913
Type: Neutral
Formula: C20H21FN2O3S
SMILES:   S(=O)(CC(=O)Nc1c2CCCCc2ccc1)CC(=O)Nc1ccc(F)cc1
InChI:   InChI=1/C20H21FN2O3S/c21-15-8-10-16(11-9-15)22-19(24)12-27(26)13-20(25)23-18-7-3-5-14-4-1-2-6-17(14)18/h3,5,7-11H,1-2,4,6,12-13H2,(H,22,24)(H,23,25)/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.463 g/mol  logS: -5.70182  SlogP: 3.03034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213716  Sterimol/B1: 2.26115  Sterimol/B2: 2.53048  Sterimol/B3: 4.17316
  Sterimol/B4: 7.01641  Sterimol/L: 21.4869 
 
 Surface and Volume Properties
  Accessible surface: 651.589  Positive charged surface: 408.799  Negative charged surface: 242.79  Volume: 351.625
  Hydrophobic surface: 552.754  Hydrophilic surface: 98.835
 
 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.