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IFLAB-ZINC04280329

 MMsINC code: MMs02036184
Type: Neutral
Formula: C14H18N2O5S
SMILES:   s1c2c(CCN(C2)C(OCC)=O)c(C(OC)=O)c1NC(=O)C
InChI:   InChI=1/C14H18N2O5S/c1-4-21-14(19)16-6-5-9-10(7-16)22-12(15-8(2)17)11(9)13(18)20-3/h4-7H2,1-3H3,(H,15,17)

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Potential Energy
Epot(MMFF94)=44.9585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.373 g/mol  logS: -2.72203  SlogP: 2.27407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502069  Sterimol/B1: 2.8261  Sterimol/B2: 3.86783  Sterimol/B3: 4.47725
  Sterimol/B4: 7.01982  Sterimol/L: 15.8908 
 
 Surface and Volume Properties
  Accessible surface: 572.423  Positive charged surface: 399.798  Negative charged surface: 172.625  Volume: 291.5
  Hydrophobic surface: 430.952  Hydrophilic surface: 141.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.