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PUBCHEM-ZINC01356980

 MMsINC code: MMs02799096
Type: Neutral
Formula: C19H20FN5O3S
SMILES:   S(=O)(=O)(N(Cc1ccccc1F)CC1OCCC1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C19H20FN5O3S/c20-19-6-2-1-4-15(19)12-24(13-17-5-3-11-28-17)29(26,27)18-9-7-16(8-10-18)25-14-21-22-23-25/h1-2,4,6-10,14,17H,3,5,11-13H2/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.465 g/mol  logS: -3.72479  SlogP: 2.4377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788046  Sterimol/B1: 2.097  Sterimol/B2: 3.13756  Sterimol/B3: 4.70183
  Sterimol/B4: 8.40809  Sterimol/L: 17.5466 
 
 Surface and Volume Properties
  Accessible surface: 617.544  Positive charged surface: 336.032  Negative charged surface: 247.835  Volume: 360
  Hydrophobic surface: 520.248  Hydrophilic surface: 97.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.