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ASINEX-ZINC04850436

 MMsINC code: MMs00381814
Type: Neutral
Formula: C19H27N3O2S
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C)CN(C(=O)CCCC)C1CCCC1
InChI:   InChI=1/C19H27N3O2S/c1-4-5-10-16(23)22(14-8-6-7-9-14)11-15-20-18(24)17-12(2)13(3)25-19(17)21-15/h14H,4-11H2,1-3H3,(H,20,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.51 g/mol  logS: -4.89239  SlogP: 4.09974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128913  Sterimol/B1: 2.16802  Sterimol/B2: 3.81775  Sterimol/B3: 4.26181
  Sterimol/B4: 10.5494  Sterimol/L: 15.3058 
 
 Surface and Volume Properties
  Accessible surface: 631.364  Positive charged surface: 420.926  Negative charged surface: 210.438  Volume: 352
  Hydrophobic surface: 516.017  Hydrophilic surface: 115.347
 
 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: no related molecules available.