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PUBCHEM-ZINC03717058

 MMsINC code: MMs03055764
Type: Neutral
Formula: C24H28N2O2S
SMILES:   s1cc(cc1)C(N1CCCNCC1)c1cc(OC)c(OCc2ccccc2)cc1
InChI:   InChI=1/C24H28N2O2S/c1-27-23-16-20(8-9-22(23)28-17-19-6-3-2-4-7-19)24(21-10-15-29-18-21)26-13-5-11-25-12-14-26/h2-4,6-10,15-16,18,24-25H,5,11-14,17H2,1H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.566 g/mol  logS: -4.66419  SlogP: 5.0823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126865  Sterimol/B1: 2.14399  Sterimol/B2: 3.42295  Sterimol/B3: 8.3995
  Sterimol/B4: 8.42728  Sterimol/L: 18.2443 
 
 Surface and Volume Properties
  Accessible surface: 705.841  Positive charged surface: 478.223  Negative charged surface: 227.617  Volume: 408.125
  Hydrophobic surface: 661.05  Hydrophilic surface: 44.791
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03055765
PUBCHEM-ZINC03717058