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AURORAFEINCHEMIE-ZINC06664318

 MMsINC code: MMs00477343
Type: Neutral
Formula: C22H20FN3O2S
SMILES:   S(CCC(NC(=O)c1oc(cc1)-c1ccc(F)cc1)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C22H20FN3O2S/c1-29-13-12-18(21-24-16-4-2-3-5-17(16)25-21)26-22(27)20-11-10-19(28-20)14-6-8-15(23)9-7-14/h2-11,18H,12-13H2,1H3,(H,24,25)(H,26,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.485 g/mol  logS: -7.18581  SlogP: 5.2817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555068  Sterimol/B1: 2.2567  Sterimol/B2: 2.61191  Sterimol/B3: 4.94007
  Sterimol/B4: 12.8098  Sterimol/L: 17.6972 
 
 Surface and Volume Properties
  Accessible surface: 696.521  Positive charged surface: 373.728  Negative charged surface: 322.793  Volume: 378.5
  Hydrophobic surface: 594.312  Hydrophilic surface: 102.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.