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ENAMINE-ZINC06559623

 MMsINC code: MMs01674018
Type: Neutral
Formula: C14H16FN3O2S2
SMILES:   S1CCN=C1NC(=O)C(SCC(=O)Nc1ccc(F)cc1)C
InChI:   InChI=1/C14H16FN3O2S2/c1-9(13(20)18-14-16-6-7-21-14)22-8-12(19)17-11-4-2-10(15)3-5-11/h2-5,9H,6-8H2,1H3,(H,17,19)(H,16,18,20)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.431 g/mol  logS: -5.05237  SlogP: 2.1049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191531  Sterimol/B1: 2.1403  Sterimol/B2: 2.51703  Sterimol/B3: 3.70443
  Sterimol/B4: 6.76797  Sterimol/L: 19.6263 
 
 Surface and Volume Properties
  Accessible surface: 587.557  Positive charged surface: 353.483  Negative charged surface: 234.074  Volume: 295.875
  Hydrophobic surface: 390.032  Hydrophilic surface: 197.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.