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ENAMINE-ZINC04602072

 MMsINC code: MMs01550514
Type: Neutral
Formula: C15H18FN3O2S
SMILES:   S(CC(=O)NC(C(C)C)C)c1oc(nn1)-c1ccc(F)cc1
InChI:   InChI=1/C15H18FN3O2S/c1-9(2)10(3)17-13(20)8-22-15-19-18-14(21-15)11-4-6-12(16)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,17,20)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.392 g/mol  logS: -6.50056  SlogP: 3.1285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01748  Sterimol/B1: 2.41233  Sterimol/B2: 3.56891  Sterimol/B3: 4.0495
  Sterimol/B4: 4.14616  Sterimol/L: 20.2663 
 
 Surface and Volume Properties
  Accessible surface: 578.687  Positive charged surface: 317.081  Negative charged surface: 261.605  Volume: 294
  Hydrophobic surface: 378.512  Hydrophilic surface: 200.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.