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ASINEX-ZINC04412560

 MMsINC code: MMs00333872
Type: Neutral
Formula: C18H21FN2O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccc(OC)cc1)c1cc(C)c(F)cc1
InChI:   InChI=1/C18H21FN2O3S/c1-14-13-17(7-8-18(14)19)25(22,23)21-11-9-20(10-12-21)15-3-5-16(24-2)6-4-15/h3-8,13H,9-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.441 g/mol  logS: -3.67486  SlogP: 2.65362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176125  Sterimol/B1: 2.34602  Sterimol/B2: 2.61265  Sterimol/B3: 6.05716
  Sterimol/B4: 7.65136  Sterimol/L: 15.3113 
 
 Surface and Volume Properties
  Accessible surface: 588.363  Positive charged surface: 375.563  Negative charged surface: 212.8  Volume: 328
  Hydrophobic surface: 507.304  Hydrophilic surface: 81.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.