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PUBCHEM-ZINC02060388

 MMsINC code: MMs02867674
Type: Ionized
Formula: C23H28NO3S-
SMILES:   s1c2c(CCCCCCCCCC2)c(C(=O)[O-])c1NC(=O)Cc1ccccc1
InChI:   InChI=1/C23H29NO3S/c25-20(16-17-12-8-7-9-13-17)24-22-21(23(26)27)18-14-10-5-3-1-2-4-6-11-15-19(18)28-22/h7-9,12-13H,1-6,10-11,14-16H2,(H,24,25)(H,26,27)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.547 g/mol  logS: -7.79133  SlogP: 4.51211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440169  Sterimol/B1: 3.51091  Sterimol/B2: 3.95908  Sterimol/B3: 4.01956
  Sterimol/B4: 7.05074  Sterimol/L: 19.026 
 
 Surface and Volume Properties
  Accessible surface: 665.056  Positive charged surface: 432.754  Negative charged surface: 232.302  Volume: 395.875
  Hydrophobic surface: 558.992  Hydrophilic surface: 106.064
 
 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:


MMs02867673
PUBCHEM-ZINC02060388