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ENAMINE-ZINC03202841

 MMsINC code: MMs01304906
Type: Neutral
Formula: C20H26N4O6S2
SMILES:   S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)NCCNC(=O)c1cc(S(=O)(=O)N(C)C)
ccc1
InChI:   InChI=1/C20H26N4O6S2/c1-23(2)31(27,28)17-9-5-7-15(13-17)19(25)21-11-12-22-20(26)16-8-6-10-18(14-16)32(29,30)24(3)4/h5-10,13-14H,11-12H2,1-4H3,(H,21,25)(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.582 g/mol  logS: -3.2986  SlogP: 0.347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316407  Sterimol/B1: 2.54627  Sterimol/B2: 3.15708  Sterimol/B3: 4.6605
  Sterimol/B4: 6.92223  Sterimol/L: 23.916 
 
 Surface and Volume Properties
  Accessible surface: 777.948  Positive charged surface: 504.219  Negative charged surface: 273.729  Volume: 424.75
  Hydrophobic surface: 578.853  Hydrophilic surface: 199.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.