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ENAMINE-ZINC06604578

 MMsINC code: MMs01684518
Type: Neutral
Formula: C22H18ClFN2OS
SMILES:   Clc1cccc(F)c1CC(=O)NCC(c1c2c([nH]c1)cccc2)c1sccc1
InChI:   InChI=1/C22H18ClFN2OS/c23-18-6-3-7-19(24)15(18)11-22(27)26-13-17(21-9-4-10-28-21)16-12-25-20-8-2-1-5-14(16)20/h1-10,12,17,25H,11,13H2,(H,26,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.916 g/mol  logS: -6.19015  SlogP: 5.51267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985858  Sterimol/B1: 2.45657  Sterimol/B2: 2.54715  Sterimol/B3: 5.8062
  Sterimol/B4: 8.92935  Sterimol/L: 17.8511 
 
 Surface and Volume Properties
  Accessible surface: 664.944  Positive charged surface: 321.204  Negative charged surface: 339.024  Volume: 371.125
  Hydrophobic surface: 594.182  Hydrophilic surface: 70.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.