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ENAMINE-ZINC03360517

 MMsINC code: MMs01395592
Type: Neutral
Formula: C18H18F3N3OS
SMILES:   s1c2n(nc(c2cc1C(=O)NC(C)(C)C)C)-c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C18H18F3N3OS/c1-10-13-9-14(15(25)22-17(2,3)4)26-16(13)24(23-10)12-7-5-6-11(8-12)18(19,20)21/h5-9H,1-4H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.422 g/mol  logS: -6.45434  SlogP: 5.25402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439784  Sterimol/B1: 1.969  Sterimol/B2: 3.20573  Sterimol/B3: 4.0559
  Sterimol/B4: 9.27628  Sterimol/L: 17.0918 
 
 Surface and Volume Properties
  Accessible surface: 614.616  Positive charged surface: 285.411  Negative charged surface: 323.529  Volume: 330.875
  Hydrophobic surface: 420.249  Hydrophilic surface: 194.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.