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ENAMINE-ZINC04987605

 MMsINC code: MMs01572786
Type: Neutral
Formula: C16H18FN3O3S
SMILES:   S(CC(=O)N1CC(OC(C1)C)C)c1oc(nn1)-c1ccccc1F
InChI:   InChI=1/C16H18FN3O3S/c1-10-7-20(8-11(2)22-10)14(21)9-24-16-19-18-15(23-16)12-5-3-4-6-13(12)17/h3-6,10-11H,7-9H2,1-2H3/t10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.402 g/mol  logS: -6.28251  SlogP: 2.6036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294312  Sterimol/B1: 2.21247  Sterimol/B2: 3.27562  Sterimol/B3: 4.9284
  Sterimol/B4: 5.87083  Sterimol/L: 18.7202 
 
 Surface and Volume Properties
  Accessible surface: 587.391  Positive charged surface: 344.325  Negative charged surface: 243.066  Volume: 312
  Hydrophobic surface: 408.346  Hydrophilic surface: 179.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.