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ASINEX-ZINC00712032

 MMsINC code: MMs00151861
Type: Tautomer
Formula: C19H20N2O4S2
SMILES:   s1c\2c(CCC(Sc3ccccc3)/C/2=N/O)c(C(OCC)=O)c1NC(=O)C
InChI:   InChI=1/C19H20N2O4S2/c1-3-25-19(23)15-13-9-10-14(26-12-7-5-4-6-8-12)16(21-24)17(13)27-18(15)20-11(2)22/h4-8,14,24H,3,9-10H2,1-2H3,(H,20,22)/b21-16+/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=129.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.511 g/mol  logS: -5.74271  SlogP: 4.16857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482927  Sterimol/B1: 2.11745  Sterimol/B2: 2.45309  Sterimol/B3: 4.88841
  Sterimol/B4: 9.93916  Sterimol/L: 17.8202 
 
 Surface and Volume Properties
  Accessible surface: 658.49  Positive charged surface: 379.788  Negative charged surface: 278.702  Volume: 358.75
  Hydrophobic surface: 473.539  Hydrophilic surface: 184.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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MMs00151860
ASINEX-ZINC00712032