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PUBCHEM-ZINC05900385

 MMsINC code: MMs03435730
Type: Neutral
Formula: C20H22N4O4S
SMILES:   S=C1NN=C(N1\N=C\c1c(OC)cc(OC)cc1OC)c1ccc(OCC)cc1
InChI:   InChI=1/C20H22N4O4S/c1-5-28-14-8-6-13(7-9-14)19-22-23-20(29)24(19)21-12-16-17(26-3)10-15(25-2)11-18(16)27-4/h6-12H,5H2,1-4H3,(H,23,29)/b21-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.486 g/mol  logS: -5.59834  SlogP: 2.9969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164523  Sterimol/B1: 2.47302  Sterimol/B2: 3.77043  Sterimol/B3: 5.89705
  Sterimol/B4: 10.949  Sterimol/L: 14.7703 
 
 Surface and Volume Properties
  Accessible surface: 690.614  Positive charged surface: 485.013  Negative charged surface: 205.601  Volume: 383.5
  Hydrophobic surface: 502.784  Hydrophilic surface: 187.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.