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PUBCHEM-ZINC01997664

 MMsINC code: MMs02840230
Type: Neutral
Formula: C15H23NO2S
SMILES:   S(CC)c1ccc(cc1)C(OCCN(CC)CC)=O
InChI:   InChI=1/C15H23NO2S/c1-4-16(5-2)11-12-18-15(17)13-7-9-14(10-8-13)19-6-3/h7-10H,4-6,11-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.162 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: 0.0398679  Sterimol/B1: 2.71975  Sterimol/B2: 4.14117  Sterimol/B3: 5.12405
  Sterimol/B4: 5.35569  Sterimol/L: 16.8581 
 
 Surface and Volume Properties
  Accessible surface: 564.568  Positive charged surface: 380.581  Negative charged surface: 183.987  Volume: 292.625
  Hydrophobic surface: 430.29  Hydrophilic surface: 134.278
 
 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


MMs02840231
PUBCHEM-ZINC01997664