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ASINEX-ZINC00756532

 MMsINC code: MMs00157383
Type: Neutral
Formula: C19H17N3O2S
SMILES:   s1c2c(nc1-c1c([nH]nc1C)-c1cc(CC)c(O)cc1O)cccc2
InChI:   InChI=1/C19H17N3O2S/c1-3-11-8-12(15(24)9-14(11)23)18-17(10(2)21-22-18)19-20-13-6-4-5-7-16(13)25-19/h4-9,23-24H,3H2,1-2H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.43 g/mol  logS: -5.85205  SlogP: 4.63539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14028  Sterimol/B1: 2.17329  Sterimol/B2: 4.44253  Sterimol/B3: 6.39833
  Sterimol/B4: 7.62849  Sterimol/L: 14.476 
 
 Surface and Volume Properties
  Accessible surface: 585.557  Positive charged surface: 367.939  Negative charged surface: 217.618  Volume: 325
  Hydrophobic surface: 413.332  Hydrophilic surface: 172.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.