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ASINEX-ZINC00796773

 MMsINC code: MMs00168040
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCCc1ccccc1)c1ccc(OC)cc1
InChI:   InChI=1/C21H26N2O4S/c1-27-19-9-11-20(12-10-19)28(25,26)23-15-5-8-18(16-23)21(24)22-14-13-17-6-3-2-4-7-17/h2-4,6-7,9-12,18H,5,8,13-16H2,1H3,(H,22,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -3.65962  SlogP: 2.45477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720121  Sterimol/B1: 2.53646  Sterimol/B2: 2.91002  Sterimol/B3: 5.91569
  Sterimol/B4: 9.11325  Sterimol/L: 19.3404 
 
 Surface and Volume Properties
  Accessible surface: 681.721  Positive charged surface: 445.015  Negative charged surface: 236.706  Volume: 380.75
  Hydrophobic surface: 575.94  Hydrophilic surface: 105.781
 
 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.