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CHEMDIV-ZINC06748815

 MMsINC code: MMs01011192
Type: Neutral
Formula: C21H18FN3O2S
SMILES:   S1c2cc(ccc2-n2cc(nc12)-c1ccc(F)cc1)C(=O)NCC1OCCC1
InChI:   InChI=1/C21H18FN3O2S/c22-15-6-3-13(4-7-15)17-12-25-18-8-5-14(10-19(18)28-21(25)24-17)20(26)23-11-16-2-1-9-27-16/h3-8,10,12,16H,1-2,9,11H2,(H,23,26)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.458 g/mol  logS: -6.44407  SlogP: 4.0518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00823889  Sterimol/B1: 3.07336  Sterimol/B2: 3.16098  Sterimol/B3: 5.03335
  Sterimol/B4: 5.31271  Sterimol/L: 21.5208 
 
 Surface and Volume Properties
  Accessible surface: 654.618  Positive charged surface: 366.626  Negative charged surface: 287.992  Volume: 356
  Hydrophobic surface: 560.401  Hydrophilic surface: 94.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.