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ENAMINE-ZINC06543708

 MMsINC code: MMs01669988
Type: Neutral
Formula: C18H19F3N4O2S
SMILES:   s1c(ccc1C)C(=O)NCC(=O)N1CCN(CC1)c1ncc(cc1)C(F)(F)F
InChI:   InChI=1/C18H19F3N4O2S/c1-12-2-4-14(28-12)17(27)23-11-16(26)25-8-6-24(7-9-25)15-5-3-13(10-22-15)18(19,20)21/h2-5,10H,6-9,11H2,1H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.436 g/mol  logS: -3.69791  SlogP: 2.86042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434152  Sterimol/B1: 2.45962  Sterimol/B2: 3.6208  Sterimol/B3: 5.06643
  Sterimol/B4: 5.51933  Sterimol/L: 21.4116 
 
 Surface and Volume Properties
  Accessible surface: 650.282  Positive charged surface: 358.433  Negative charged surface: 291.849  Volume: 346.625
  Hydrophobic surface: 446.778  Hydrophilic surface: 203.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.