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ASINEX-ZINC04903906

 MMsINC code: MMs00400080
Type: Neutral
Formula: C20H26N4O2S2
SMILES:   s1c(nnc1SCC(=O)N1C(CCCC1C)C)NC(=O)CCc1ccccc1
InChI:   InChI=1/C20H26N4O2S2/c1-14-7-6-8-15(2)24(14)18(26)13-27-20-23-22-19(28-20)21-17(25)12-11-16-9-4-3-5-10-16/h3-5,9-10,14-15H,6-8,11-13H2,1-2H3,(H,21,22,25)/t14-,15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.586 g/mol  logS: -6.33476  SlogP: 3.99097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201943  Sterimol/B1: 3.38447  Sterimol/B2: 3.45085  Sterimol/B3: 3.7499
  Sterimol/B4: 6.61195  Sterimol/L: 23.1694 
 
 Surface and Volume Properties
  Accessible surface: 700.555  Positive charged surface: 423.589  Negative charged surface: 276.966  Volume: 389
  Hydrophobic surface: 521.423  Hydrophilic surface: 179.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.