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ENAMINE-ZINC06609457

 MMsINC code: MMs01686026
Type: Neutral
Formula: C16H17F2N3O2S
SMILES:   s1cc(nc1NC(=O)C(N1CCOCC1)C)-c1cc(F)c(F)cc1
InChI:   InChI=1/C16H17F2N3O2S/c1-10(21-4-6-23-7-5-21)15(22)20-16-19-14(9-24-16)11-2-3-12(17)13(18)8-11/h2-3,8-10H,4-7H2,1H3,(H,19,20,22)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.393 g/mol  logS: -4.56006  SlogP: 2.7475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237043  Sterimol/B1: 2.28537  Sterimol/B2: 2.35571  Sterimol/B3: 4.03461
  Sterimol/B4: 5.96584  Sterimol/L: 18.705 
 
 Surface and Volume Properties
  Accessible surface: 567.891  Positive charged surface: 342.571  Negative charged surface: 225.32  Volume: 305
  Hydrophobic surface: 482.036  Hydrophilic surface: 85.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01686027
ENAMINE-ZINC06609457