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ENAMINE-ZINC06603756

 MMsINC code: MMs01684376
Type: Neutral
Formula: C20H20N2O5S
SMILES:   s1c2c(nc1C(O)C(O)C(OCC(=O)Nc1cc(C)c(cc1)C)=O)cccc2
InChI:   InChI=1/C20H20N2O5S/c1-11-7-8-13(9-12(11)2)21-16(23)10-27-20(26)18(25)17(24)19-22-14-5-3-4-6-15(14)28-19/h3-9,17-18,24-25H,10H2,1-2H3,(H,21,23)/t17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=112.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.455 g/mol  logS: -4.82273  SlogP: 2.58484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169682  Sterimol/B1: 2.56465  Sterimol/B2: 3.22705  Sterimol/B3: 3.4522
  Sterimol/B4: 7.65556  Sterimol/L: 21.5374 
 
 Surface and Volume Properties
  Accessible surface: 680.553  Positive charged surface: 390.385  Negative charged surface: 290.167  Volume: 358.875
  Hydrophobic surface: 510.136  Hydrophilic surface: 170.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.