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ENAMINE-ZINC03297757

 MMsINC code: MMs01356889
Type: Neutral
Formula: C19H19NO6S
SMILES:   s1c2c(CCCC2)c(C(OC)=O)c1NC(=O)COC(=O)c1cc(O)ccc1
InChI:   InChI=1/C19H19NO6S/c1-25-19(24)16-13-7-2-3-8-14(13)27-17(16)20-15(22)10-26-18(23)11-5-4-6-12(21)9-11/h4-6,9,21H,2-3,7-8,10H2,1H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=89.5657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.428 g/mol  logS: -4.83664  SlogP: 2.91454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013171  Sterimol/B1: 1.99737  Sterimol/B2: 2.47599  Sterimol/B3: 3.71969
  Sterimol/B4: 9.39397  Sterimol/L: 19.6997 
 
 Surface and Volume Properties
  Accessible surface: 661.59  Positive charged surface: 432.826  Negative charged surface: 228.764  Volume: 343.875
  Hydrophobic surface: 499.022  Hydrophilic surface: 162.568
 
 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.