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ENAMINE-ZINC03231928

 MMsINC code: MMs01319649
Type: Neutral
Formula: C22H26N2O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(C(OCC(=O)Nc2c(cccc2C)C)=O)c(cc1)C
InChI:   InChI=1/C22H26N2O6S/c1-15-7-8-18(31(27,28)24-9-11-29-12-10-24)13-19(15)22(26)30-14-20(25)23-21-16(2)5-4-6-17(21)3/h4-8,13H,9-12,14H2,1-3H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=130.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.524 g/mol  logS: -4.76294  SlogP: 2.42826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860813  Sterimol/B1: 2.42725  Sterimol/B2: 5.38145  Sterimol/B3: 6.97721
  Sterimol/B4: 7.34518  Sterimol/L: 17.2076 
 
 Surface and Volume Properties
  Accessible surface: 727.785  Positive charged surface: 469.419  Negative charged surface: 258.366  Volume: 406.5
  Hydrophobic surface: 604.164  Hydrophilic surface: 123.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.