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IFLAB-ZINC04341552

 MMsINC code: MMs02045122
Type: Neutral
Formula: C17H16FN5O3S
SMILES:   S(CC(=O)NCC(OCC)=O)c1ncnc2n(ncc12)-c1ccc(F)cc1
InChI:   InChI=1/C17H16FN5O3S/c1-2-26-15(25)8-19-14(24)9-27-17-13-7-22-23(16(13)20-10-21-17)12-5-3-11(18)4-6-12/h3-7,10H,2,8-9H2,1H3,(H,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.411 g/mol  logS: -5.58842  SlogP: 1.726  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00740938  Sterimol/B1: 2.63326  Sterimol/B2: 2.68415  Sterimol/B3: 4.14449
  Sterimol/B4: 4.67826  Sterimol/L: 23.7319 
 
 Surface and Volume Properties
  Accessible surface: 660.578  Positive charged surface: 421.91  Negative charged surface: 233.566  Volume: 337.875
  Hydrophobic surface: 444.524  Hydrophilic surface: 216.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.