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PUBCHEM-ZINC01357009

 MMsINC code: MMs02799099
Type: Neutral
Formula: C19H20FN5O3S
SMILES:   S(=O)(=O)(N(CC1OCCC1)Cc1ccc(F)cc1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C19H20FN5O3S/c20-16-5-3-15(4-6-16)12-24(13-18-2-1-11-28-18)29(26,27)19-9-7-17(8-10-19)25-14-21-22-23-25/h3-10,14,18H,1-2,11-13H2/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=84.588 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: 0.0744159  Sterimol/B1: 2.37814  Sterimol/B2: 3.59507  Sterimol/B3: 5.20034
  Sterimol/B4: 7.32131  Sterimol/L: 17.5169 
 
 Surface and Volume Properties
  Accessible surface: 625.339  Positive charged surface: 335.978  Negative charged surface: 255.968  Volume: 363.375
  Hydrophobic surface: 530.101  Hydrophilic surface: 95.238
 
 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.