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ENAMINE-ZINC02665189

 MMsINC code: MMs01284810
Type: Neutral
Formula: C19H17N5OS2
SMILES:   s1c(nnc1SCc1nc(O)c2c(n1)cccc2)Nc1ccc(cc1C)C
InChI:   InChI=1/C19H17N5OS2/c1-11-7-8-14(12(2)9-11)21-18-23-24-19(27-18)26-10-16-20-15-6-4-3-5-13(15)17(25)22-16/h3-9H,10H2,1-2H3,(H,21,23)(H,20,22,25)

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Potential Energy
Epot(MMFF94)=83.1831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.511 g/mol  logS: -7.49951  SlogP: 5.10604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033987  Sterimol/B1: 2.26446  Sterimol/B2: 3.49949  Sterimol/B3: 5.12022
  Sterimol/B4: 6.94655  Sterimol/L: 21.2291 
 
 Surface and Volume Properties
  Accessible surface: 664.645  Positive charged surface: 354.077  Negative charged surface: 305.361  Volume: 353.375
  Hydrophobic surface: 477.933  Hydrophilic surface: 186.712
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.