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ENAMINE-ZINC03368914

 MMsINC code: MMs01400500
Type: Neutral
Formula: C16H17ClN2O5S2
SMILES:   Clc1ccc(S(=O)(=O)N(CC(OCC(=O)NCc2sccc2)=O)C)cc1
InChI:   InChI=1/C16H17ClN2O5S2/c1-19(26(22,23)14-6-4-12(17)5-7-14)10-16(21)24-11-15(20)18-9-13-3-2-8-25-13/h2-8H,9-11H2,1H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=48.3795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.906 g/mol  logS: -4.18804  SlogP: 2.148  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0298332  Sterimol/B1: 2.12659  Sterimol/B2: 2.94582  Sterimol/B3: 4.37197
  Sterimol/B4: 7.32485  Sterimol/L: 22.0786 
 
 Surface and Volume Properties
  Accessible surface: 670.014  Positive charged surface: 333.265  Negative charged surface: 336.749  Volume: 347.875
  Hydrophobic surface: 524.526  Hydrophilic surface: 145.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.