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CHEMDIV-ZINC00253674

 MMsINC code: MMs00846547
Type: Neutral
Formula: C13H18N2O5S
SMILES:   s1c(C(OC(C)C)=O)c(C)c(C(=O)N)c1NC(OCC)=O
InChI:   InChI=1/C13H18N2O5S/c1-5-19-13(18)15-11-8(10(14)16)7(4)9(21-11)12(17)20-6(2)3/h6H,5H2,1-4H3,(H2,14,16)(H,15,18)

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Potential Energy
Epot(MMFF94)=42.1422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.362 g/mol  logS: -3.55767  SlogP: 2.28902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449816  Sterimol/B1: 2.7937  Sterimol/B2: 3.25922  Sterimol/B3: 3.38503
  Sterimol/B4: 8.24381  Sterimol/L: 15.9383 
 
 Surface and Volume Properties
  Accessible surface: 572.694  Positive charged surface: 368.813  Negative charged surface: 203.881  Volume: 279.875
  Hydrophobic surface: 336.187  Hydrophilic surface: 236.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.