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ASINEX-ZINC04861051

 MMsINC code: MMs00387753
Type: Neutral
Formula: C18H26N6O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCCC(C)C)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C18H26N6O3S/c1-14(2)9-10-19-18(25)15-4-3-11-23(12-15)28(26,27)17-7-5-16(6-8-17)24-13-20-21-22-24/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,19,25)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.511 g/mol  logS: -3.00774  SlogP: 1.2253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400656  Sterimol/B1: 2.33092  Sterimol/B2: 3.35243  Sterimol/B3: 5.6466
  Sterimol/B4: 7.07167  Sterimol/L: 21.241 
 
 Surface and Volume Properties
  Accessible surface: 675.536  Positive charged surface: 395.378  Negative charged surface: 246.603  Volume: 374.5
  Hydrophobic surface: 493.54  Hydrophilic surface: 181.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.