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ASINEX-ZINC00895848

 MMsINC code: MMs00211221
Type: Neutral
Formula: C20H26N2O3S
SMILES:   S(=O)(=O)(N(CC(O)CN1CCCC1)c1cc(ccc1)C)c1ccccc1
InChI:   InChI=1/C20H26N2O3S/c1-17-8-7-9-18(14-17)22(16-19(23)15-21-12-5-6-13-21)26(24,25)20-10-3-2-4-11-20/h2-4,7-11,14,19,23H,5-6,12-13,15-16H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.505 g/mol  logS: -3.84395  SlogP: 2.64702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113299  Sterimol/B1: 2.09501  Sterimol/B2: 2.62034  Sterimol/B3: 6.35865
  Sterimol/B4: 9.32114  Sterimol/L: 16.3803 
 
 Surface and Volume Properties
  Accessible surface: 642.593  Positive charged surface: 421.487  Negative charged surface: 221.106  Volume: 364.5
  Hydrophobic surface: 573.145  Hydrophilic surface: 69.448
 
 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


MMs00211222
ASINEX-ZINC00895848