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ASINEX-ZINC00085725

 MMsINC code: MMs00072313
Type: Ionized
Formula: C18H21N4OS+
SMILES:   s1cc(c2c1ncnc2N1CC[NH+](CC1)CCO)-c1ccccc1
InChI:   InChI=1/C18H20N4OS/c23-11-10-21-6-8-22(9-7-21)17-16-15(14-4-2-1-3-5-14)12-24-18(16)20-13-19-17/h1-5,12-13,23H,6-11H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.459 g/mol  logS: -5.03752  SlogP: 1.0555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139632  Sterimol/B1: 2.35629  Sterimol/B2: 3.41753  Sterimol/B3: 4.19721
  Sterimol/B4: 9.99941  Sterimol/L: 14.7069 
 
 Surface and Volume Properties
  Accessible surface: 553.463  Positive charged surface: 395.829  Negative charged surface: 155.3  Volume: 327.375
  Hydrophobic surface: 416.269  Hydrophilic surface: 137.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00072312
ASINEX-ZINC00085725