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ENAMINE-ZINC03609033

 MMsINC code: MMs01523429
Type: Neutral
Formula: C12H12FN3OS2
SMILES:   s1c(nnc1SCC)NC(=O)Cc1ccc(F)cc1
InChI:   InChI=1/C12H12FN3OS2/c1-2-18-12-16-15-11(19-12)14-10(17)7-8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,14,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.378 g/mol  logS: -5.59988  SlogP: 2.97037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455614  Sterimol/B1: 3.22449  Sterimol/B2: 3.61878  Sterimol/B3: 3.62024
  Sterimol/B4: 5.762  Sterimol/L: 16.7716 
 
 Surface and Volume Properties
  Accessible surface: 527.843  Positive charged surface: 278.314  Negative charged surface: 249.529  Volume: 256.875
  Hydrophobic surface: 372.204  Hydrophilic surface: 155.639
 
 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.