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ENAMINE-ZINC03426733

 MMsINC code: MMs01434980
Type: Neutral
Formula: C20H26N4O5S
SMILES:   S(=O)(=O)(NC(COC)C)c1ccc(NC(=O)C(NC(=O)N)Cc2ccccc2)cc1
InChI:   InChI=1/C20H26N4O5S/c1-14(13-29-2)24-30(27,28)17-10-8-16(9-11-17)22-19(25)18(23-20(21)26)12-15-6-4-3-5-7-15/h3-11,14,18,24H,12-13H2,1-2H3,(H,22,25)(H3,21,23,26)/t14-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.517 g/mol  logS: -3.84395  SlogP: 1.21787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672197  Sterimol/B1: 3.19963  Sterimol/B2: 4.66292  Sterimol/B3: 6.18498
  Sterimol/B4: 6.28733  Sterimol/L: 20.065 
 
 Surface and Volume Properties
  Accessible surface: 716.31  Positive charged surface: 463.981  Negative charged surface: 252.329  Volume: 395.75
  Hydrophobic surface: 487.071  Hydrophilic surface: 229.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.