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ASINEX-ZINC00850245

 MMsINC code: MMs00192098
Type: Neutral
Formula: C22H24N2O4S
SMILES:   S=C1NC(C(C(OCCc2ccccc2)=O)=C(N1)C)c1cc(OC)cc(OC)c1
InChI:   InChI=1/C22H24N2O4S/c1-14-19(21(25)28-10-9-15-7-5-4-6-8-15)20(24-22(29)23-14)16-11-17(26-2)13-18(12-16)27-3/h4-8,11-13,20H,9-10H2,1-3H3,(H2,23,24,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -5.66433  SlogP: 3.37797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120894  Sterimol/B1: 2.36145  Sterimol/B2: 2.43645  Sterimol/B3: 5.22773
  Sterimol/B4: 10.2153  Sterimol/L: 17.6153 
 
 Surface and Volume Properties
  Accessible surface: 675.683  Positive charged surface: 429.32  Negative charged surface: 246.363  Volume: 389.5
  Hydrophobic surface: 522.765  Hydrophilic surface: 152.918
 
 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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Ions/Tautomers related molecules: no related molecules available.