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ENAMINE-ZINC03554838

 MMsINC code: MMs01505805
Type: Neutral
Formula: C23H26N2O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)Cc1c2cc(OC)ccc2ccc1O)c1ccc(cc1)C
InChI:   InChI=1/C23H26N2O4S/c1-17-3-8-20(9-4-17)30(27,28)25-13-11-24(12-14-25)16-22-21-15-19(29-2)7-5-18(21)6-10-23(22)26/h3-10,15,26H,11-14,16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.537 g/mol  logS: -5.1533  SlogP: 3.63532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12991  Sterimol/B1: 2.72974  Sterimol/B2: 5.70326  Sterimol/B3: 6.36674
  Sterimol/B4: 6.68085  Sterimol/L: 17.377 
 
 Surface and Volume Properties
  Accessible surface: 687.716  Positive charged surface: 442.602  Negative charged surface: 237.709  Volume: 399.125
  Hydrophobic surface: 574.146  Hydrophilic surface: 113.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01505806
ENAMINE-ZINC03554838