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ASINEX-ZINC00712028

 MMsINC code: MMs00151859
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-/m0/s1

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Potential Energy
Epot(MMFF94)=129.098 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: 0.0364879  Sterimol/B1: 2.19173  Sterimol/B2: 2.42578  Sterimol/B3: 4.56766
  Sterimol/B4: 10.2902  Sterimol/L: 17.9007 
 
 Surface and Volume Properties
  Accessible surface: 661.295  Positive charged surface: 383.697  Negative charged surface: 277.598  Volume: 361.875
  Hydrophobic surface: 478.333  Hydrophilic surface: 182.962
 
 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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MMs00151858
ASINEX-ZINC00712028