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ASINEX-ZINC02336759

 MMsINC code: MMs00269383
Type: Neutral
Formula: C15H21N3OS
SMILES:   S(Cc1ccc(OCCCCC)cc1)c1[nH]nc(n1)C
InChI:   InChI=1/C15H21N3OS/c1-3-4-5-10-19-14-8-6-13(7-9-14)11-20-15-16-12(2)17-18-15/h6-9H,3-5,10-11H2,1-2H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.419 g/mol  logS: -4.97651  SlogP: 4.24082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284631  Sterimol/B1: 2.12517  Sterimol/B2: 3.51727  Sterimol/B3: 4.25406
  Sterimol/B4: 5.85321  Sterimol/L: 21.139 
 
 Surface and Volume Properties
  Accessible surface: 599.248  Positive charged surface: 403.019  Negative charged surface: 196.229  Volume: 293.25
  Hydrophobic surface: 443.916  Hydrophilic surface: 155.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.