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ENAMINE-ZINC03531687

 MMsINC code: MMs01494056
Type: Neutral
Formula: C16H14FN5O2S2
SMILES:   s1c(nnc1SCC(=O)NC(=O)c1n(ccc1)C)Nc1ccccc1F
InChI:   InChI=1/C16H14FN5O2S2/c1-22-8-4-7-12(22)14(24)19-13(23)9-25-16-21-20-15(26-16)18-11-6-3-2-5-10(11)17/h2-8H,9H2,1H3,(H,18,20)(H,19,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.451 g/mol  logS: -5.67946  SlogP: 3.1672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00276812  Sterimol/B1: 2.30206  Sterimol/B2: 2.47861  Sterimol/B3: 4.179
  Sterimol/B4: 5.9851  Sterimol/L: 21.0103 
 
 Surface and Volume Properties
  Accessible surface: 632.235  Positive charged surface: 327.18  Negative charged surface: 305.054  Volume: 329.875
  Hydrophobic surface: 438.872  Hydrophilic surface: 193.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.