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PUBCHEM-ZINC01146507

 MMsINC code: MMs02778956
Type: Neutral
Formula: C22H28N2O3S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)c1ccc(cc1)C(=O)NC1CCCCCC1)C
InChI:   InChI=1/C22H28N2O3S/c1-28(26,27)24(17-18-9-5-4-6-10-18)21-15-13-19(14-16-21)22(25)23-20-11-7-2-3-8-12-20/h4-6,9-10,13-16,20H,2-3,7-8,11-12,17H2,1H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.543 g/mol  logS: -5.19883  SlogP: 4.3718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635387  Sterimol/B1: 2.21037  Sterimol/B2: 3.63976  Sterimol/B3: 5.66116
  Sterimol/B4: 7.08698  Sterimol/L: 18.7426 
 
 Surface and Volume Properties
  Accessible surface: 657.02  Positive charged surface: 401.66  Negative charged surface: 255.36  Volume: 387.875
  Hydrophobic surface: 552.938  Hydrophilic surface: 104.082
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.