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ANALYTICONDISCOVERY-ZINC08254525

 MMsINC code: MMs00038885
Type: Neutral
Formula: C22H29N3O4S
SMILES:   S(=O)(=O)(N1CC(CC)C(CC1)CC(=O)NCc1cccnc1)c1ccc(OC)cc1
InChI:   InChI=1/C22H29N3O4S/c1-3-18-16-25(30(27,28)21-8-6-20(29-2)7-9-21)12-10-19(18)13-22(26)24-15-17-5-4-11-23-14-17/h4-9,11,14,18-19H,3,10,12-13,15-16H2,1-2H3,(H,24,26)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.557 g/mol  logS: -3.25877  SlogP: 3.0999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105074  Sterimol/B1: 2.48202  Sterimol/B2: 5.15287  Sterimol/B3: 6.60472
  Sterimol/B4: 6.75802  Sterimol/L: 17.936 
 
 Surface and Volume Properties
  Accessible surface: 678.184  Positive charged surface: 480.381  Negative charged surface: 197.803  Volume: 404.625
  Hydrophobic surface: 534.228  Hydrophilic surface: 143.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.