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PUBCHEM-ZINC02184258

 MMsINC code: MMs02882945
Type: Neutral
Formula: C23H26N2O3S
SMILES:   S(=O)(=O)(NCCCCCC(=O)Nc1c2c(ccc1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C23H26N2O3S/c1-18-13-15-20(16-14-18)29(27,28)24-17-6-2-3-12-23(26)25-22-11-7-9-19-8-4-5-10-21(19)22/h4-5,7-11,13-16,24H,2-3,6,12,17H2,1H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.538 g/mol  logS: -6.05832  SlogP: 4.62562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039623  Sterimol/B1: 2.40931  Sterimol/B2: 2.48494  Sterimol/B3: 6.49527
  Sterimol/B4: 7.00745  Sterimol/L: 22.3533 
 
 Surface and Volume Properties
  Accessible surface: 737.835  Positive charged surface: 426.931  Negative charged surface: 297.878  Volume: 394.125
  Hydrophobic surface: 620.219  Hydrophilic surface: 117.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.