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ENAMINE-ZINC05525107

 MMsINC code: MMs01620264
Type: Neutral
Formula: C11H12F3N3OS
SMILES:   S(CC(=O)N)c1nc(c2CCCCc2n1)C(F)(F)F
InChI:   InChI=1/C11H12F3N3OS/c12-11(13,14)9-6-3-1-2-4-7(6)16-10(17-9)19-5-8(15)18/h1-5H2,(H2,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.297 g/mol  logS: -4.48772  SlogP: 2.26304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322552  Sterimol/B1: 2.54823  Sterimol/B2: 3.35185  Sterimol/B3: 4.33791
  Sterimol/B4: 4.44118  Sterimol/L: 14.5851 
 
 Surface and Volume Properties
  Accessible surface: 461.236  Positive charged surface: 255.561  Negative charged surface: 205.675  Volume: 231.875
  Hydrophobic surface: 200.361  Hydrophilic surface: 260.875
 
 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.