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ENAMINE-ZINC03426678

 MMsINC code: MMs01434933
Type: Neutral
Formula: C22H24N2O6S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1C)C(OCCN1C(=O)c2c(cccc2)C1=O)=O
InChI:   InChI=1/C22H24N2O6S/c1-4-23(5-2)31(28,29)19-14-16(11-10-15(19)3)22(27)30-13-12-24-20(25)17-8-6-7-9-18(17)21(24)26/h6-11,14H,4-5,12-13H2,1-3H3

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Potential Energy
Epot(MMFF94)=59.9319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.508 g/mol  logS: -4.83925  SlogP: 2.47852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129851  Sterimol/B1: 2.56795  Sterimol/B2: 3.7473  Sterimol/B3: 6.67233
  Sterimol/B4: 7.0066  Sterimol/L: 17.3056 
 
 Surface and Volume Properties
  Accessible surface: 695.959  Positive charged surface: 416.604  Negative charged surface: 279.355  Volume: 403.375
  Hydrophobic surface: 515.117  Hydrophilic surface: 180.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.