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ENAMINE-ZINC05078672

 MMsINC code: MMs01584511
Type: Neutral
Formula: C14H18N2O5S
SMILES:   s1cccc1C(=O)CCC(OCC(=O)NC(=O)NC(C)C)=O
InChI:   InChI=1/C14H18N2O5S/c1-9(2)15-14(20)16-12(18)8-21-13(19)6-5-10(17)11-4-3-7-22-11/h3-4,7,9H,5-6,8H2,1-2H3,(H2,15,16,18,20)

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Potential Energy
Epot(MMFF94)=21.8515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.373 g/mol  logS: -2.72399  SlogP: 1.4884  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0133156  Sterimol/B1: 2.42584  Sterimol/B2: 2.98849  Sterimol/B3: 4.00338
  Sterimol/B4: 4.34514  Sterimol/L: 21.6914 
 
 Surface and Volume Properties
  Accessible surface: 606.508  Positive charged surface: 358.017  Negative charged surface: 248.491  Volume: 293.75
  Hydrophobic surface: 390.628  Hydrophilic surface: 215.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.