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ASINEX-ZINC01327528

 MMsINC code: MMs00235857
Type: Neutral
Formula: C20H20N2O4S2
SMILES:   s1c2c(nc1C1CCN(S(=O)(=O)c3ccc(cc3)C(OC)=O)CC1)cccc2
InChI:   InChI=1/C20H20N2O4S2/c1-26-20(23)15-6-8-16(9-7-15)28(24,25)22-12-10-14(11-13-22)19-21-17-4-2-3-5-18(17)27-19/h2-9,14H,10-13H2,1H3

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Potential Energy
Epot(MMFF94)=58.6461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.522 g/mol  logS: -4.45341  SlogP: 3.6512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908114  Sterimol/B1: 2.11546  Sterimol/B2: 3.24787  Sterimol/B3: 4.38818
  Sterimol/B4: 9.96363  Sterimol/L: 17.0324 
 
 Surface and Volume Properties
  Accessible surface: 652.362  Positive charged surface: 394.262  Negative charged surface: 258.1  Volume: 367.625
  Hydrophobic surface: 531.701  Hydrophilic surface: 120.661
 
 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.