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ASINEX-ZINC00711990

 MMsINC code: MMs00151856
Type: Neutral
Formula: C18H19NO5S2
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)CSc1ccccc1C(O)=O
InChI:   InChI=1/C18H19NO5S2/c1-4-24-18(23)15-10(2)11(3)26-16(15)19-14(20)9-25-13-8-6-5-7-12(13)17(21)22/h5-8H,4,9H2,1-3H3,(H,19,20)(H,21,22)

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Potential Energy
Epot(MMFF94)=108.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.484 g/mol  logS: -5.51992  SlogP: 3.97064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233356  Sterimol/B1: 2.08839  Sterimol/B2: 2.52186  Sterimol/B3: 4.77637
  Sterimol/B4: 10.3218  Sterimol/L: 17.0574 
 
 Surface and Volume Properties
  Accessible surface: 659.953  Positive charged surface: 380.578  Negative charged surface: 279.375  Volume: 350.75
  Hydrophobic surface: 458.208  Hydrophilic surface: 201.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00151857
ASINEX-ZINC00711990