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ENAMINE-ZINC03309008

 MMsINC code: MMs01362754
Type: Neutral
Formula: C19H17F2N3O2S
SMILES:   S(CC(=O)c1ccc(OC(F)F)cc1)c1nnc(n1C)-c1ccccc1C
InChI:   InChI=1/C19H17F2N3O2S/c1-12-5-3-4-6-15(12)17-22-23-19(24(17)2)27-11-16(25)13-7-9-14(10-8-13)26-18(20)21/h3-10,18H,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.426 g/mol  logS: -6.89361  SlogP: 5.14602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227646  Sterimol/B1: 2.29143  Sterimol/B2: 2.30476  Sterimol/B3: 4.36352
  Sterimol/B4: 7.04312  Sterimol/L: 20.1926 
 
 Surface and Volume Properties
  Accessible surface: 636.071  Positive charged surface: 340.178  Negative charged surface: 295.893  Volume: 341.375
  Hydrophobic surface: 449.684  Hydrophilic surface: 186.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.