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ASINEX-ZINC01350643

 MMsINC code: MMs00242813
Type: Neutral
Formula: C22H18F2N2OS
SMILES:   s1c2cc(n(c2cc1)Cc1ccc(F)cc1)C(=O)NCCc1ccccc1F
InChI:   InChI=1/C22H18F2N2OS/c23-17-7-5-15(6-8-17)14-26-19-10-12-28-21(19)13-20(26)22(27)25-11-9-16-3-1-2-4-18(16)24/h1-8,10,12-13H,9,11,14H2,(H,25,27)

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Potential Energy
Epot(MMFF94)=56.7704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.461 g/mol  logS: -5.67762  SlogP: 5.26817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569846  Sterimol/B1: 2.76281  Sterimol/B2: 4.60532  Sterimol/B3: 5.0113
  Sterimol/B4: 7.23556  Sterimol/L: 17.4676 
 
 Surface and Volume Properties
  Accessible surface: 644.71  Positive charged surface: 312.942  Negative charged surface: 331.768  Volume: 362.5
  Hydrophobic surface: 600.901  Hydrophilic surface: 43.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.