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ENAMINE-ZINC07061771

 MMsINC code: MMs01721858
Type: Neutral
Formula: C17H16FN5O2S2
SMILES:   s1cccc1-c1nc(SCC(=O)N(CC(=O)Nc2ccc(F)cc2)C)[nH]n1
InChI:   InChI=1/C17H16FN5O2S2/c1-23(9-14(24)19-12-6-4-11(18)5-7-12)15(25)10-27-17-20-16(21-22-17)13-3-2-8-26-13/h2-8H,9-10H2,1H3,(H,19,24)(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.478 g/mol  logS: -6.27272  SlogP: 2.8615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803654  Sterimol/B1: 2.31522  Sterimol/B2: 4.0629  Sterimol/B3: 4.68479
  Sterimol/B4: 6.49218  Sterimol/L: 20.524 
 
 Surface and Volume Properties
  Accessible surface: 667.891  Positive charged surface: 367.688  Negative charged surface: 300.202  Volume: 346.875
  Hydrophobic surface: 479.851  Hydrophilic surface: 188.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.