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IFLAB-ZINC04941693

 MMsINC code: MMs02068852
Type: Neutral
Formula: C16H15FN4O2S
SMILES:   S1Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)C(=O)NCC=C)C1
InChI:   InChI=1/C16H15FN4O2S/c1-2-7-18-15(22)16(23)19-14-12-8-24-9-13(12)20-21(14)11-5-3-10(17)4-6-11/h2-6H,1,7-9H2,(H,18,22)(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.386 g/mol  logS: -4.25668  SlogP: 2.5317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550698  Sterimol/B1: 2.28519  Sterimol/B2: 4.1573  Sterimol/B3: 5.39616
  Sterimol/B4: 7.87363  Sterimol/L: 15.6106 
 
 Surface and Volume Properties
  Accessible surface: 587.75  Positive charged surface: 316.193  Negative charged surface: 271.557  Volume: 303.5
  Hydrophobic surface: 372.216  Hydrophilic surface: 215.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.