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ASINEX-ZINC04388645

 MMsINC code: MMs00332293
Type: Neutral
Formula: C22H25N5OS
SMILES:   S(CC(=O)N1CCCCC1C)c1nc(nc2n(ncc12)-c1ccccc1)C1CC1
InChI:   InChI=1/C22H25N5OS/c1-15-7-5-6-12-26(15)19(28)14-29-22-18-13-23-27(17-8-3-2-4-9-17)21(18)24-20(25-22)16-10-11-16/h2-4,8-9,13,15-16H,5-7,10-12,14H2,1H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.542 g/mol  logS: -5.82722  SlogP: 4.186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266164  Sterimol/B1: 2.49572  Sterimol/B2: 3.34967  Sterimol/B3: 3.58636
  Sterimol/B4: 8.36635  Sterimol/L: 19.8997 
 
 Surface and Volume Properties
  Accessible surface: 682.604  Positive charged surface: 447.27  Negative charged surface: 229.356  Volume: 392.125
  Hydrophobic surface: 545.693  Hydrophilic surface: 136.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.