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CHEMDIV-ZINC05022612

 MMsINC code: MMs00979540
Type: Neutral
Formula: C19H22FN3O2S
SMILES:   s1c2n(nc(c2cc1C(=O)NCCCOC(C)C)-c1ccccc1F)C
InChI:   InChI=1/C19H22FN3O2S/c1-12(2)25-10-6-9-21-18(24)16-11-14-17(22-23(3)19(14)26-16)13-7-4-5-8-15(13)20/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.468 g/mol  logS: -5.9679  SlogP: 4.345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141953  Sterimol/B1: 2.03974  Sterimol/B2: 4.61962  Sterimol/B3: 4.7103
  Sterimol/B4: 6.79758  Sterimol/L: 21.4975 
 
 Surface and Volume Properties
  Accessible surface: 680.766  Positive charged surface: 421.588  Negative charged surface: 252.625  Volume: 354.125
  Hydrophobic surface: 565.35  Hydrophilic surface: 115.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.