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ASINEX-ZINC06679750

 MMsINC code: MMs00443749
Type: Neutral
Formula: C17H20N2O4S2
SMILES:   s1c(C)c(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C17H20N2O4S2/c1-12-3-5-14(6-4-12)18-17(20)15-11-16(13(2)24-15)25(21,22)19-7-9-23-10-8-19/h3-6,11H,7-10H2,1-2H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=84.1885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.489 g/mol  logS: -4.15389  SlogP: 2.63814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418856  Sterimol/B1: 3.27586  Sterimol/B2: 3.63953  Sterimol/B3: 4.28846
  Sterimol/B4: 5.84521  Sterimol/L: 19.0941 
 
 Surface and Volume Properties
  Accessible surface: 611.988  Positive charged surface: 358.708  Negative charged surface: 253.28  Volume: 333.125
  Hydrophobic surface: 504.415  Hydrophilic surface: 107.573
 
 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.