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ENAMINE-ZINC05836812

 MMsINC code: MMs01642189
Type: Neutral
Formula: C13H15F2N3S
SMILES:   S1CC(=NN=C1NC(C)(C)C)c1cc(F)ccc1F
InChI:   InChI=1/C13H15F2N3S/c1-13(2,3)16-12-18-17-11(7-19-12)9-6-8(14)4-5-10(9)15/h4-6H,7H2,1-3H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.346 g/mol  logS: -4.93209  SlogP: 3.1598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048027  Sterimol/B1: 2.12096  Sterimol/B2: 3.84201  Sterimol/B3: 4.85589
  Sterimol/B4: 4.87774  Sterimol/L: 15.0942 
 
 Surface and Volume Properties
  Accessible surface: 487.326  Positive charged surface: 270.733  Negative charged surface: 216.593  Volume: 254
  Hydrophobic surface: 358.771  Hydrophilic surface: 128.555
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.