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ENAMINE-ZINC02618026

 MMsINC code: MMs01253628
Type: Neutral
Formula: C21H22N4O6S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)Cc2cc(OC)c(OC)c(OC)c2)cc1
InChI:   InChI=1/C21H22N4O6S/c1-29-17-11-14(12-18(30-2)20(17)31-3)13-19(26)24-15-5-7-16(8-6-15)32(27,28)25-21-22-9-4-10-23-21/h4-12H,13H2,1-3H3,(H,24,26)(H,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.495 g/mol  logS: -4.73392  SlogP: 2.48437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681974  Sterimol/B1: 2.3057  Sterimol/B2: 4.35901  Sterimol/B3: 5.20046
  Sterimol/B4: 9.53408  Sterimol/L: 21.0421 
 
 Surface and Volume Properties
  Accessible surface: 732.188  Positive charged surface: 535.543  Negative charged surface: 196.645  Volume: 400.875
  Hydrophobic surface: 559.872  Hydrophilic surface: 172.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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.