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ASINEX-ZINC04888401

 MMsINC code: MMs00394941
Type: Neutral
Formula: C21H22F2N2O3S
SMILES:   S(=O)(=O)(N1C2CC(NC(=O)c3ccc(F)cc3)CC1CCC2)c1ccccc1F
InChI:   InChI=1/C21H22F2N2O3S/c22-15-10-8-14(9-11-15)21(26)24-16-12-17-4-3-5-18(13-16)25(17)29(27,28)20-7-2-1-6-19(20)23/h1-2,6-11,16-18H,3-5,12-13H2,(H,24,26)/t16-,17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.48 g/mol  logS: -5.1354  SlogP: 3.469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135158  Sterimol/B1: 2.48308  Sterimol/B2: 3.4634  Sterimol/B3: 4.20535
  Sterimol/B4: 10.4407  Sterimol/L: 15.406 
 
 Surface and Volume Properties
  Accessible surface: 621.906  Positive charged surface: 333.826  Negative charged surface: 288.08  Volume: 363.875
  Hydrophobic surface: 537.685  Hydrophilic surface: 84.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.