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ASINEX-ZINC04861134

 MMsINC code: MMs00387836
Type: Neutral
Formula: C19H22N4O3S
SMILES:   S(CC(=O)Nc1ccc(OC)cc1)c1nnc(n1CCCC)-c1occc1
InChI:   InChI=1/C19H22N4O3S/c1-3-4-11-23-18(16-6-5-12-26-16)21-22-19(23)27-13-17(24)20-14-7-9-15(25-2)10-8-14/h5-10,12H,3-4,11,13H2,1-2H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.476 g/mol  logS: -6.84465  SlogP: 4.344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148161  Sterimol/B1: 2.24071  Sterimol/B2: 2.41167  Sterimol/B3: 3.69876
  Sterimol/B4: 9.40826  Sterimol/L: 21.6375 
 
 Surface and Volume Properties
  Accessible surface: 688.961  Positive charged surface: 434.493  Negative charged surface: 254.468  Volume: 364.625
  Hydrophobic surface: 543.777  Hydrophilic surface: 145.184
 
 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.