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CHEMDIV-ZINC05050909

 MMsINC code: MMs00983445
Type: Neutral
Formula: C24H24N2O2S
SMILES:   s1c-2c(cc1C(=O)NCCCN1CCc3c(C1)cccc3)COc1c-2cccc1
InChI:   InChI=1/C24H24N2O2S/c27-24(22-14-19-16-28-21-9-4-3-8-20(21)23(19)29-22)25-11-5-12-26-13-10-17-6-1-2-7-18(17)15-26/h1-4,6-9,14H,5,10-13,15-16H2,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.534 g/mol  logS: -5.95707  SlogP: 5.01847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219283  Sterimol/B1: 2.85342  Sterimol/B2: 3.18914  Sterimol/B3: 3.84992
  Sterimol/B4: 7.92629  Sterimol/L: 20.7687 
 
 Surface and Volume Properties
  Accessible surface: 706.628  Positive charged surface: 443.188  Negative charged surface: 263.439  Volume: 392.125
  Hydrophobic surface: 630.283  Hydrophilic surface: 76.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00983446
CHEMDIV-ZINC05050909