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PUBCHEM-ZINC02060388

 MMsINC code: MMs02867673
Type: Neutral
Formula: C23H29NO3S
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.555 g/mol  logS: -7.53088  SlogP: 5.84681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050723  Sterimol/B1: 3.36108  Sterimol/B2: 3.48101  Sterimol/B3: 4.46578
  Sterimol/B4: 8.0075  Sterimol/L: 18.2491 
 
 Surface and Volume Properties
  Accessible surface: 667.482  Positive charged surface: 435.582  Negative charged surface: 231.9  Volume: 389.25
  Hydrophobic surface: 552.407  Hydrophilic surface: 115.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02867674
PUBCHEM-ZINC02060388