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ENAMINE-ZINC04602115

 MMsINC code: MMs01550528
Type: Neutral
Formula: C14H16FN3O2S
SMILES:   S(CC(=O)NCC(C)C)c1oc(nn1)-c1ccc(F)cc1
InChI:   InChI=1/C14H16FN3O2S/c1-9(2)7-16-12(19)8-21-14-18-17-13(20-14)10-3-5-11(15)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.365 g/mol  logS: -6.17335  SlogP: 2.74  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117682  Sterimol/B1: 2.3796  Sterimol/B2: 3.51901  Sterimol/B3: 3.62475
  Sterimol/B4: 4.01635  Sterimol/L: 20.3624 
 
 Surface and Volume Properties
  Accessible surface: 566.092  Positive charged surface: 316.221  Negative charged surface: 249.871  Volume: 277.75
  Hydrophobic surface: 376.35  Hydrophilic surface: 189.742
 
 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.