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IBS-ZINC06758310

 MMsINC code: MMs01968770
Type: Neutral
Formula: C19H27N3O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCCC(=O)NC1CC1)c1ccc(OC)cc1
InChI:   InChI=1/C19H27N3O5S/c1-27-16-4-6-17(7-5-16)28(25,26)22-12-9-14(10-13-22)19(24)20-11-8-18(23)21-15-2-3-15/h4-7,14-15H,2-3,8-13H2,1H3,(H,20,24)(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.507 g/mol  logS: -2.43712  SlogP: 0.8808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642095  Sterimol/B1: 2.56887  Sterimol/B2: 3.45847  Sterimol/B3: 4.842
  Sterimol/B4: 9.54901  Sterimol/L: 19.2651 
 
 Surface and Volume Properties
  Accessible surface: 698.936  Positive charged surface: 483.889  Negative charged surface: 215.047  Volume: 378.75
  Hydrophobic surface: 501.246  Hydrophilic surface: 197.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.