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PUBCHEM-ZINC01997643

 MMsINC code: MMs02840202
Type: Neutral
Formula: C15H23NO2S
SMILES:   S(CC)c1cc(ccc1)C(OCCN(CC)CC)=O
InChI:   InChI=1/C15H23NO2S/c1-4-16(5-2)10-11-18-15(17)13-8-7-9-14(12-13)19-6-3/h7-9,12H,4-6,10-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.42 g/mol  logS: -3.66753  SlogP: 3.2972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382684  Sterimol/B1: 2.60552  Sterimol/B2: 3.28634  Sterimol/B3: 4.34971
  Sterimol/B4: 5.69583  Sterimol/L: 17.8287 
 
 Surface and Volume Properties
  Accessible surface: 562.112  Positive charged surface: 379.951  Negative charged surface: 182.16  Volume: 290.75
  Hydrophobic surface: 429.423  Hydrophilic surface: 132.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02840203
PUBCHEM-ZINC01997643