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ASINEX-ZINC01363298

 MMsINC code: MMs00247511
Type: Neutral
Formula: C20H23FN2O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ccc(F)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C20H23FN2O4S/c1-27-18-8-10-19(11-9-18)28(25,26)23-12-2-3-16(14-23)20(24)22-13-15-4-6-17(21)7-5-15/h4-11,16H,2-3,12-14H2,1H3,(H,22,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.478 g/mol  logS: -3.89313  SlogP: 2.8178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113324  Sterimol/B1: 2.56034  Sterimol/B2: 3.68122  Sterimol/B3: 4.86701
  Sterimol/B4: 9.19255  Sterimol/L: 16.6103 
 
 Surface and Volume Properties
  Accessible surface: 662.408  Positive charged surface: 407.044  Negative charged surface: 255.363  Volume: 365
  Hydrophobic surface: 553.694  Hydrophilic surface: 108.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.