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ASINEX-ZINC00149877

 MMsINC code: MMs00082800
Type: Neutral
Formula: C17H17N3O3S
SMILES:   s1c2N=CN(CC(=O)Nc3ccccc3OC)C(=O)c2cc1CC
InChI:   InChI=1/C17H17N3O3S/c1-3-11-8-12-16(24-11)18-10-20(17(12)22)9-15(21)19-13-6-4-5-7-14(13)23-2/h4-8,10H,3,9H2,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.407 g/mol  logS: -4.50872  SlogP: 3.07337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347248  Sterimol/B1: 3.44613  Sterimol/B2: 3.70782  Sterimol/B3: 3.74246
  Sterimol/B4: 6.04002  Sterimol/L: 17.9655 
 
 Surface and Volume Properties
  Accessible surface: 600.137  Positive charged surface: 392.656  Negative charged surface: 207.481  Volume: 314.125
  Hydrophobic surface: 462.589  Hydrophilic surface: 137.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.