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ASINEX-ZINC04160954

 MMsINC code: MMs00312251
Type: Neutral
Formula: C17H18N6O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccccc1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C17H18N6O2S/c24-26(25,17-8-6-16(7-9-17)23-14-18-19-20-23)22-12-10-21(11-13-22)15-4-2-1-3-5-15/h1-9,14H,10-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.437 g/mol  logS: -2.83748  SlogP: 1.1732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539383  Sterimol/B1: 2.85254  Sterimol/B2: 3.61044  Sterimol/B3: 3.80796
  Sterimol/B4: 5.36959  Sterimol/L: 19.3161 
 
 Surface and Volume Properties
  Accessible surface: 587.217  Positive charged surface: 304.887  Negative charged surface: 248.505  Volume: 328.25
  Hydrophobic surface: 472.237  Hydrophilic surface: 114.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.