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ASINEX-ZINC00413165

 MMsINC code: MMs00129976
Type: Neutral
Formula: C17H17N3O3S
SMILES:   S(CC(=O)c1ccc(OCC)cc1)c1nnc(n1C)-c1occc1
InChI:   InChI=1/C17H17N3O3S/c1-3-22-13-8-6-12(7-9-13)14(21)11-24-17-19-18-16(20(17)2)15-5-4-10-23-15/h4-10H,3,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.407 g/mol  logS: -6.23048  SlogP: 3.808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0057891  Sterimol/B1: 2.41212  Sterimol/B2: 2.42245  Sterimol/B3: 2.74156
  Sterimol/B4: 6.70988  Sterimol/L: 20.6438 
 
 Surface and Volume Properties
  Accessible surface: 614.079  Positive charged surface: 360.684  Negative charged surface: 253.395  Volume: 318
  Hydrophobic surface: 477.155  Hydrophilic surface: 136.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.