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CHEMDIV-ZINC03658658

 MMsINC code: MMs00915527
Type: Neutral
Formula: C22H18FN3O2S
SMILES:   S(CC(OCC)=O)c1ncnc2n(cc(c12)-c1ccccc1)-c1ccc(F)cc1
InChI:   InChI=1/C22H18FN3O2S/c1-2-28-19(27)13-29-22-20-18(15-6-4-3-5-7-15)12-26(21(20)24-14-25-22)17-10-8-16(23)9-11-17/h3-12,14H,2,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.469 g/mol  logS: -8.32197  SlogP: 4.8818  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0335185  Sterimol/B1: 3.18544  Sterimol/B2: 3.20962  Sterimol/B3: 3.6241
  Sterimol/B4: 8.87557  Sterimol/L: 20.2867 
 
 Surface and Volume Properties
  Accessible surface: 674.344  Positive charged surface: 413.459  Negative charged surface: 256.521  Volume: 374.25
  Hydrophobic surface: 542.392  Hydrophilic surface: 131.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.