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ASINEX-ZINC00928949

 MMsINC code: MMs00223789
Type: Neutral
Formula: C20H22N4O2S2
SMILES:   s1c2ncnc(SCC(=O)Nc3ccccc3N3CCOCC3)c2c(C)c1C
InChI:   InChI=1/C20H22N4O2S2/c1-13-14(2)28-20-18(13)19(21-12-22-20)27-11-17(25)23-15-5-3-4-6-16(15)24-7-9-26-10-8-24/h3-6,12H,7-11H2,1-2H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.554 g/mol  logS: -6.57451  SlogP: 3.87554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402773  Sterimol/B1: 3.75692  Sterimol/B2: 3.82837  Sterimol/B3: 4.57235
  Sterimol/B4: 7.23565  Sterimol/L: 18.1261 
 
 Surface and Volume Properties
  Accessible surface: 679  Positive charged surface: 452.933  Negative charged surface: 221.328  Volume: 375.875
  Hydrophobic surface: 533.306  Hydrophilic surface: 145.694
 
 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.