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ENAMINE-ZINC02657176

 MMsINC code: MMs01279767
Type: Neutral
Formula: C19H17N5OS2
SMILES:   s1c(nnc1SCc1nc(O)c2c(n1)cccc2)Nc1c(cccc1C)C
InChI:   InChI=1/C19H17N5OS2/c1-11-6-5-7-12(2)16(11)22-18-23-24-19(27-18)26-10-15-20-14-9-4-3-8-13(14)17(25)21-15/h3-9H,10H2,1-2H3,(H,22,23)(H,20,21,25)

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Potential Energy
Epot(MMFF94)=76.3685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.511 g/mol  logS: -7.18606  SlogP: 5.10604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322727  Sterimol/B1: 2.27608  Sterimol/B2: 4.03915  Sterimol/B3: 4.55966
  Sterimol/B4: 7.27962  Sterimol/L: 20.0094 
 
 Surface and Volume Properties
  Accessible surface: 662.941  Positive charged surface: 348.339  Negative charged surface: 309.675  Volume: 356.75
  Hydrophobic surface: 476.948  Hydrophilic surface: 185.993
 
 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.