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ASINEX-ZINC04966403

 MMsINC code: MMs00415156
Type: Neutral
Formula: C17H21N3OS
SMILES:   s1c2c(nc1C1CCN(CC1)CC(=O)NCC=C)cccc2
InChI:   InChI=1/C17H21N3OS/c1-2-9-18-16(21)12-20-10-7-13(8-11-20)17-19-14-5-3-4-6-15(14)22-17/h2-6,13H,1,7-12H2,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.441 g/mol  logS: -2.93047  SlogP: 2.7779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037223  Sterimol/B1: 2.78707  Sterimol/B2: 3.07949  Sterimol/B3: 3.59628
  Sterimol/B4: 5.37179  Sterimol/L: 20.5474 
 
 Surface and Volume Properties
  Accessible surface: 593.306  Positive charged surface: 389.499  Negative charged surface: 203.808  Volume: 310.25
  Hydrophobic surface: 466.613  Hydrophilic surface: 126.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00415157
ASINEX-ZINC04966403