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CHEMDIV-ZINC02948848

 MMsINC code: MMs00896944
Type: Neutral
Formula: C20H21FN4O2S
SMILES:   S(CC(=O)NCCCOC)c1nc(Nc2ccc(F)cc2)c2c(n1)cccc2
InChI:   InChI=1/C20H21FN4O2S/c1-27-12-4-11-22-18(26)13-28-20-24-17-6-3-2-5-16(17)19(25-20)23-15-9-7-14(21)8-10-15/h2-3,5-10H,4,11-13H2,1H3,(H,22,26)(H,23,24,25)

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Potential Energy
Epot(MMFF94)=66.6484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -6.5011  SlogP: 3.7573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111771  Sterimol/B1: 2.72945  Sterimol/B2: 2.91312  Sterimol/B3: 6.46738
  Sterimol/B4: 7.59226  Sterimol/L: 21.0562 
 
 Surface and Volume Properties
  Accessible surface: 707.812  Positive charged surface: 452.399  Negative charged surface: 250.293  Volume: 367.375
  Hydrophobic surface: 573.845  Hydrophilic surface: 133.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.