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ASINEX-ZINC00794034

 MMsINC code: MMs00166038
Type: Neutral
Formula: C21H20N2O4S2
SMILES:   s1cccc1S(=O)(=O)N1Cc2c(CC1C(=O)Nc1ccccc1OC)cccc2
InChI:   InChI=1/C21H20N2O4S2/c1-27-19-10-5-4-9-17(19)22-21(24)18-13-15-7-2-3-8-16(15)14-23(18)29(25,26)20-11-6-12-28-20/h2-12,18H,13-14H2,1H3,(H,22,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.533 g/mol  logS: -5.26203  SlogP: 3.77737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141052  Sterimol/B1: 2.52812  Sterimol/B2: 3.75749  Sterimol/B3: 7.44228
  Sterimol/B4: 8.03491  Sterimol/L: 16.2167 
 
 Surface and Volume Properties
  Accessible surface: 632.006  Positive charged surface: 371.241  Negative charged surface: 260.766  Volume: 373.875
  Hydrophobic surface: 560.666  Hydrophilic surface: 71.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.