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PUBCHEM-ZINC02060392

 MMsINC code: MMs02867677
Type: Neutral
Formula: C22H27NO3S
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.528 g/mol  logS: -7.46941  SlogP: 5.91794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335385  Sterimol/B1: 3.24756  Sterimol/B2: 3.66611  Sterimol/B3: 4.78518
  Sterimol/B4: 5.604  Sterimol/L: 18.4831 
 
 Surface and Volume Properties
  Accessible surface: 637.958  Positive charged surface: 394.127  Negative charged surface: 243.831  Volume: 373
  Hydrophobic surface: 521.624  Hydrophilic surface: 116.334
 
 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


MMs02867678
PUBCHEM-ZINC02060392