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ENAMINE-ZINC03334754

 MMsINC code: MMs01379060
Type: Neutral
Formula: C16H20N2O4S
SMILES:   s1c2c(nc1CCC(OCC(=O)NC(COC)C)=O)cccc2
InChI:   InChI=1/C16H20N2O4S/c1-11(9-21-2)17-14(19)10-22-16(20)8-7-15-18-12-5-3-4-6-13(12)23-15/h3-6,11H,7-10H2,1-2H3,(H,17,19)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=47.9076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.412 g/mol  logS: -2.86935  SlogP: 1.92317  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0265176  Sterimol/B1: 2.13767  Sterimol/B2: 3.21623  Sterimol/B3: 3.96587
  Sterimol/B4: 5.95524  Sterimol/L: 21.6954 
 
 Surface and Volume Properties
  Accessible surface: 636.613  Positive charged surface: 433.964  Negative charged surface: 202.649  Volume: 313.125
  Hydrophobic surface: 507.918  Hydrophilic surface: 128.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.