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CHEMDIV-ZINC06915086

 MMsINC code: MMs01060759
Type: Neutral
Formula: C17H20N2O5S2
SMILES:   s1ccc(S(=O)(=O)N2CCN(CC2)c2ccccc2OC)c1C(OC)=O
InChI:   InChI=1/C17H20N2O5S2/c1-23-14-6-4-3-5-13(14)18-8-10-19(11-9-18)26(21,22)15-7-12-25-16(15)17(20)24-2/h3-7,12H,8-11H2,1-2H3

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Potential Energy
Epot(MMFF94)=139.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.488 g/mol  logS: -3.40781  SlogP: 2.0542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448262  Sterimol/B1: 3.13724  Sterimol/B2: 3.41555  Sterimol/B3: 4.16887
  Sterimol/B4: 7.43778  Sterimol/L: 18.3638 
 
 Surface and Volume Properties
  Accessible surface: 628.11  Positive charged surface: 409.191  Negative charged surface: 218.919  Volume: 343.375
  Hydrophobic surface: 538.597  Hydrophilic surface: 89.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.