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ENAMINE-ZINC03340873

 MMsINC code: MMs01383078
Type: Neutral
Formula: C22H27N3O6S2
SMILES:   S(=O)(=O)(N1CCCC1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(cc1
)C
InChI:   InChI=1/C22H27N3O6S2/c1-17-4-8-20(9-5-17)33(29,30)25-12-2-3-21(25)22(26)23-18-6-10-19(11-7-18)32(27,28)24-13-15-31-16-14-24/h4-11,21H,2-3,12-16H2,1H3,(H,23,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.605 g/mol  logS: -4.52621  SlogP: 1.80772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730531  Sterimol/B1: 2.48318  Sterimol/B2: 3.71555  Sterimol/B3: 5.51363
  Sterimol/B4: 9.01554  Sterimol/L: 20.2848 
 
 Surface and Volume Properties
  Accessible surface: 752.211  Positive charged surface: 477.554  Negative charged surface: 274.657  Volume: 430.25
  Hydrophobic surface: 612.243  Hydrophilic surface: 139.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.