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ENAMINE-ZINC03365895

 MMsINC code: MMs01398548
Type: Neutral
Formula: C15H15NO4S2
SMILES:   s1c(C)c(C)c(C(OCC(=O)c2sccc2)=O)c1NC(=O)C
InChI:   InChI=1/C15H15NO4S2/c1-8-9(2)22-14(16-10(3)17)13(8)15(19)20-7-11(18)12-5-4-6-21-12/h4-6H,7H2,1-3H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=72.1014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.42 g/mol  logS: -4.32085  SlogP: 3.42454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594943  Sterimol/B1: 2.21469  Sterimol/B2: 3.36794  Sterimol/B3: 4.18683
  Sterimol/B4: 9.48349  Sterimol/L: 16.2233 
 
 Surface and Volume Properties
  Accessible surface: 582.723  Positive charged surface: 283.472  Negative charged surface: 299.251  Volume: 294.875
  Hydrophobic surface: 469.395  Hydrophilic surface: 113.328
 
 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.