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ENAMINE-ZINC03442818

 MMsINC code: MMs01445269
Type: Neutral
Formula: C22H25NO5S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)C(OC(=O)c1cc(ccc1)C)C
InChI:   InChI=1/C22H25NO5S/c1-4-27-22(26)18-16-10-5-6-11-17(16)29-20(18)23-19(24)14(3)28-21(25)15-9-7-8-13(2)12-15/h7-9,12,14H,4-6,10-11H2,1-3H3,(H,23,24)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=92.3826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.51 g/mol  logS: -6.32693  SlogP: 4.29596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320991  Sterimol/B1: 2.47956  Sterimol/B2: 2.81973  Sterimol/B3: 4.57665
  Sterimol/B4: 10.3195  Sterimol/L: 19.8867 
 
 Surface and Volume Properties
  Accessible surface: 730.741  Positive charged surface: 458.888  Negative charged surface: 271.853  Volume: 390.75
  Hydrophobic surface: 595.238  Hydrophilic surface: 135.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.