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NANOSIN-ZINC01510742

 MMsINC code: MMs02196717
Type: Neutral
Formula: C19H17FN4O5S
SMILES:   S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(NC(=O)c2ccccc2F)cc1
InChI:   InChI=1/C19H17FN4O5S/c1-28-17-11-16(22-19(23-17)29-2)24-30(26,27)13-9-7-12(8-10-13)21-18(25)14-5-3-4-6-15(14)20/h3-11H,1-2H3,(H,21,25)(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.432 g/mol  logS: -5.53957  SlogP: 2.686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680605  Sterimol/B1: 2.28273  Sterimol/B2: 2.88005  Sterimol/B3: 6.04048
  Sterimol/B4: 8.50434  Sterimol/L: 18.5912 
 
 Surface and Volume Properties
  Accessible surface: 661.28  Positive charged surface: 402.106  Negative charged surface: 259.174  Volume: 362.625
  Hydrophobic surface: 495.71  Hydrophilic surface: 165.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.