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ENAMINE-ZINC03380297

 MMsINC code: MMs01406439
Type: Neutral
Formula: C20H20N2O6S
SMILES:   s1ccc(C(=O)N)c1NC(=O)COC(=O)c1oc2c(cccc2)c1COC(C)C
InChI:   InChI=1/C20H20N2O6S/c1-11(2)26-9-14-12-5-3-4-6-15(12)28-17(14)20(25)27-10-16(23)22-19-13(18(21)24)7-8-29-19/h3-8,11H,9-10H2,1-2H3,(H2,21,24)(H,22,23)

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Potential Energy
Epot(MMFF94)=75.5588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.454 g/mol  logS: -6.34904  SlogP: 3.5801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192789  Sterimol/B1: 2.4236  Sterimol/B2: 2.98428  Sterimol/B3: 4.18371
  Sterimol/B4: 10.0882  Sterimol/L: 18.5628 
 
 Surface and Volume Properties
  Accessible surface: 694.378  Positive charged surface: 413.541  Negative charged surface: 275.59  Volume: 371.75
  Hydrophobic surface: 475.176  Hydrophilic surface: 219.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.