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ASINEX-ZINC00422582

 MMsINC code: MMs00134389
Type: Neutral
Formula: C17H17N3OS
SMILES:   S(Cc1ccccc1)c1nnc(n1CC)-c1ccc(O)cc1
InChI:   InChI=1/C17H17N3OS/c1-2-20-16(14-8-10-15(21)11-9-14)18-19-17(20)22-12-13-6-4-3-5-7-13/h3-11,21H,2,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.409 g/mol  logS: -5.91935  SlogP: 4.4957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379219  Sterimol/B1: 2.4524  Sterimol/B2: 3.36153  Sterimol/B3: 3.74276
  Sterimol/B4: 6.7769  Sterimol/L: 18.7525 
 
 Surface and Volume Properties
  Accessible surface: 557.273  Positive charged surface: 323.722  Negative charged surface: 233.551  Volume: 300.5
  Hydrophobic surface: 420.005  Hydrophilic surface: 137.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.