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ASINEX-ZINC04216476

 MMsINC code: MMs00318373
Type: Neutral
Formula: C18H26N6O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)C1CCCCC1)c1cc(C)c(-n2nnnc2)cc1
InChI:   InChI=1/C18H26N6O2S/c1-15-13-17(7-8-18(15)24-14-19-20-21-24)27(25,26)23-11-9-22(10-12-23)16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.512 g/mol  logS: -2.64523  SlogP: 1.60972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654183  Sterimol/B1: 2.24537  Sterimol/B2: 3.99303  Sterimol/B3: 4.732
  Sterimol/B4: 6.32528  Sterimol/L: 19.4765 
 
 Surface and Volume Properties
  Accessible surface: 620.508  Positive charged surface: 395.166  Negative charged surface: 192.294  Volume: 358.375
  Hydrophobic surface: 522.833  Hydrophilic surface: 97.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs00318374
ASINEX-ZINC04216476