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ENAMINE-ZINC03237709

 MMsINC code: MMs01322956
Type: Neutral
Formula: C17H20N2O5S2
SMILES:   s1cccc1C(OCC(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)=O
InChI:   InChI=1/C17H20N2O5S2/c1-3-19(4-2)26(22,23)14-9-7-13(8-10-14)18-16(20)12-24-17(21)15-6-5-11-25-15/h5-11H,3-4,12H2,1-2H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=60.1797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.488 g/mol  logS: -4.13769  SlogP: 2.5741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305383  Sterimol/B1: 2.44281  Sterimol/B2: 2.7314  Sterimol/B3: 5.24859
  Sterimol/B4: 6.47138  Sterimol/L: 20.3983 
 
 Surface and Volume Properties
  Accessible surface: 647.966  Positive charged surface: 353.589  Negative charged surface: 294.377  Volume: 349.875
  Hydrophobic surface: 466.561  Hydrophilic surface: 181.405
 
 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.