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PUBCHEM-ZINC02060392

 MMsINC code: MMs02867678
Type: Ionized
Formula: C22H26NO3S-
SMILES:   s1c2c(CCCCCCCCCC2)c(C(=O)[O-])c1NC(=O)c1ccccc1
InChI:   InChI=1/C22H27NO3S/c24-20(16-12-8-7-9-13-16)23-21-19(22(25)26)17-14-10-5-3-1-2-4-6-11-15-18(17)27-21/h7-9,12-13H,1-6,10-11,14-15H2,(H,23,24)(H,25,26)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.52 g/mol  logS: -7.72986  SlogP: 4.58324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404336  Sterimol/B1: 3.10754  Sterimol/B2: 3.35766  Sterimol/B3: 5.05677
  Sterimol/B4: 5.24734  Sterimol/L: 18.658 
 
 Surface and Volume Properties
  Accessible surface: 622.638  Positive charged surface: 398.933  Negative charged surface: 223.705  Volume: 376.125
  Hydrophobic surface: 520.373  Hydrophilic surface: 102.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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: 0
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Parent related molecule:


MMs02867677
PUBCHEM-ZINC02060392