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ENAMINE-ZINC06604571

 MMsINC code: MMs01684517
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8731 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: 0.0996208  Sterimol/B1: 2.50362  Sterimol/B2: 2.56026  Sterimol/B3: 5.798
  Sterimol/B4: 8.95444  Sterimol/L: 17.8442 
 
 Surface and Volume Properties
  Accessible surface: 668.445  Positive charged surface: 319.921  Negative charged surface: 343.809  Volume: 370.875
  Hydrophobic surface: 597.514  Hydrophilic surface: 70.931
 
 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.