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PUBCHEM-ZINC01846215

 MMsINC code: MMs02824067
Type: Ionized
Formula: C21H28NOS+
SMILES:   S1CCc2cc(ccc12)C(O)C([NH2+]CCCCc1ccccc1)C
InChI:   InChI=1/C21H27NOS/c1-16(22-13-6-5-9-17-7-3-2-4-8-17)21(23)19-10-11-20-18(15-19)12-14-24-20/h2-4,7-8,10-11,15-16,21-23H,5-6,9,12-14H2,1H3/p+1/t16-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.527 g/mol  logS: -4.97729  SlogP: 3.43844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069867  Sterimol/B1: 2.20041  Sterimol/B2: 2.23847  Sterimol/B3: 5.83627
  Sterimol/B4: 8.59659  Sterimol/L: 18.8414 
 
 Surface and Volume Properties
  Accessible surface: 664.809  Positive charged surface: 445.922  Negative charged surface: 218.887  Volume: 361
  Hydrophobic surface: 556.521  Hydrophilic surface: 108.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02824066
PUBCHEM-ZINC01846215