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ASINEX-ZINC00210046

 MMsINC code: MMs00092999
Type: Neutral
Formula: C15H17N3O2S
SMILES:   s1c/2c(c3c1N=C1N(CCCCC1)C3=O)CCC\C\2=N\O
InChI:   InChI=1/C15H17N3O2S/c19-15-12-9-5-4-6-10(17-20)13(9)21-14(12)16-11-7-2-1-3-8-18(11)15/h20H,1-8H2/b17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.386 g/mol  logS: -3.22715  SlogP: 3.32247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440348  Sterimol/B1: 2.41826  Sterimol/B2: 3.64051  Sterimol/B3: 3.841
  Sterimol/B4: 4.71691  Sterimol/L: 15.0311 
 
 Surface and Volume Properties
  Accessible surface: 505.4  Positive charged surface: 329.09  Negative charged surface: 176.309  Volume: 272.125
  Hydrophobic surface: 383.497  Hydrophilic surface: 121.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.