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ASINEX-ZINC04951840

 MMsINC code: MMs00411657
Type: Neutral
Formula: C21H28N2O5S
SMILES:   S(=O)(=O)(N(CC(O)CN1CCOCC1)c1ccccc1OC)c1ccc(cc1)C
InChI:   InChI=1/C21H28N2O5S/c1-17-7-9-19(10-8-17)29(25,26)23(20-5-3-4-6-21(20)27-2)16-18(24)15-22-11-13-28-14-12-22/h3-10,18,24H,11-16H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.53 g/mol  logS: -3.63343  SlogP: 1.89202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750496  Sterimol/B1: 2.7891  Sterimol/B2: 3.52429  Sterimol/B3: 5.09646
  Sterimol/B4: 9.35018  Sterimol/L: 17.2972 
 
 Surface and Volume Properties
  Accessible surface: 660.524  Positive charged surface: 468.835  Negative charged surface: 191.689  Volume: 396
  Hydrophobic surface: 577.681  Hydrophilic surface: 82.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00411658
ASINEX-ZINC04951840