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ASINEX-ZINC04966517

 MMsINC code: MMs00415270
Type: Neutral
Formula: C16H22N4OS
SMILES:   S(CCN1CCCC1)c1nnc(n1C)-c1ccc(OC)cc1
InChI:   InChI=1/C16H22N4OS/c1-19-15(13-5-7-14(21-2)8-6-13)17-18-16(19)22-12-11-20-9-3-4-10-20/h5-8H,3-4,9-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.445 g/mol  logS: -4.68684  SlogP: 3.0378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143547  Sterimol/B1: 2.05471  Sterimol/B2: 2.54613  Sterimol/B3: 3.64083
  Sterimol/B4: 6.47329  Sterimol/L: 20.6545 
 
 Surface and Volume Properties
  Accessible surface: 592.043  Positive charged surface: 439.8  Negative charged surface: 152.243  Volume: 312.25
  Hydrophobic surface: 507.423  Hydrophilic surface: 84.62
 
 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


MMs00415271
ASINEX-ZINC04966517