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PUBCHEM-ZINC01997801

 MMsINC code: MMs02840397
Type: Neutral
Formula: C16H25NO2S
SMILES:   S(CCC)c1cc(ccc1)C(OCCN(CC)CC)=O
InChI:   InChI=1/C16H25NO2S/c1-4-12-20-15-9-7-8-14(13-15)16(18)19-11-10-17(5-2)6-3/h7-9,13H,4-6,10-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.447 g/mol  logS: -3.8693  SlogP: 3.6873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351528  Sterimol/B1: 3.06128  Sterimol/B2: 3.56498  Sterimol/B3: 3.65783
  Sterimol/B4: 5.3938  Sterimol/L: 19.3473 
 
 Surface and Volume Properties
  Accessible surface: 577.715  Positive charged surface: 393.343  Negative charged surface: 184.372  Volume: 310.75
  Hydrophobic surface: 447.954  Hydrophilic surface: 129.761
 
 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


MMs02840398
PUBCHEM-ZINC01997801