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ENAMINE-ZINC03338339

 MMsINC code: MMs01381360
Type: Neutral
Formula: C22H25NO5S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)C(OC(=O)c1ccccc1C)C
InChI:   InChI=1/C22H25NO5S/c1-4-27-22(26)18-16-11-7-8-12-17(16)29-20(18)23-19(24)14(3)28-21(25)15-10-6-5-9-13(15)2/h5-6,9-10,14H,4,7-8,11-12H2,1-3H3,(H,23,24)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=103.341 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: 0.0348502  Sterimol/B1: 2.49789  Sterimol/B2: 2.7127  Sterimol/B3: 4.69155
  Sterimol/B4: 10.3182  Sterimol/L: 18.974 
 
 Surface and Volume Properties
  Accessible surface: 717.642  Positive charged surface: 459.953  Negative charged surface: 257.689  Volume: 391.375
  Hydrophobic surface: 593.185  Hydrophilic surface: 124.457
 
 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.