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IFLAB-ZINC04941696

 MMsINC code: MMs02068855
Type: Neutral
Formula: C17H19FN4O3S
SMILES:   S1Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)C(=O)NCCCOC)C1
InChI:   InChI=1/C17H19FN4O3S/c1-25-8-2-7-19-16(23)17(24)20-15-13-9-26-10-14(13)21-22(15)12-5-3-11(18)4-6-12/h3-6H,2,7-10H2,1H3,(H,19,23)(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -4.10486  SlogP: 2.3822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297796  Sterimol/B1: 2.93727  Sterimol/B2: 3.47214  Sterimol/B3: 6.2331
  Sterimol/B4: 7.29659  Sterimol/L: 18.1025 
 
 Surface and Volume Properties
  Accessible surface: 650.851  Positive charged surface: 415.268  Negative charged surface: 235.583  Volume: 333
  Hydrophobic surface: 483.468  Hydrophilic surface: 167.383
 
 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.