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MAYBRIDGE-ZINC02824558

 MMsINC code: MMs02159861
Type: Neutral
Formula: C23H22N2O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)C1c2c(-c3c1cccc3)cccc2)c1ccccc1
InChI:   InChI=1/C23H22N2O2S/c26-28(27,18-8-2-1-3-9-18)25-16-14-24(15-17-25)23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23H,14-17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.507 g/mol  logS: -5.66185  SlogP: 3.8584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189404  Sterimol/B1: 3.47918  Sterimol/B2: 4.25374  Sterimol/B3: 4.94502
  Sterimol/B4: 6.85968  Sterimol/L: 14.4682 
 
 Surface and Volume Properties
  Accessible surface: 592.187  Positive charged surface: 346.457  Negative charged surface: 239.192  Volume: 369.375
  Hydrophobic surface: 534.294  Hydrophilic surface: 57.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02159862
MAYBRIDGE-ZINC02824558