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ENAMINE-ZINC03312976

 MMsINC code: MMs01365084
Type: Neutral
Formula: C22H25NO6S
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)C(OC(=O)c1ccc(O)cc1)C)C
InChI:   InChI=1/C22H25NO6S/c1-4-28-22(27)18-16-10-5-12(2)11-17(16)30-20(18)23-19(25)13(3)29-21(26)14-6-8-15(24)9-7-14/h6-9,12-13,24H,4-5,10-11H2,1-3H3,(H,23,25)/t12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=96.3316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.509 g/mol  logS: -6.00628  SlogP: 3.93914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423698  Sterimol/B1: 2.1172  Sterimol/B2: 2.53399  Sterimol/B3: 5.80378
  Sterimol/B4: 10.9341  Sterimol/L: 19.8524 
 
 Surface and Volume Properties
  Accessible surface: 733.844  Positive charged surface: 464.587  Negative charged surface: 269.257  Volume: 398.375
  Hydrophobic surface: 531.898  Hydrophilic surface: 201.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.