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PUBCHEM-ZINC05555272

 MMsINC code: MMs03305739
Type: Neutral
Formula: C15H23NO2S
SMILES:   S(C(C(OCCC)=O)c1ccccc1)CCN(C)C
InChI:   InChI=1/C15H23NO2S/c1-4-11-18-15(17)14(19-12-10-16(2)3)13-8-6-5-7-9-13/h5-9,14H,4,10-12H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.42 g/mol  logS: -3.18536  SlogP: 3.0712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839844  Sterimol/B1: 2.49033  Sterimol/B2: 3.58444  Sterimol/B3: 3.648
  Sterimol/B4: 8.08776  Sterimol/L: 17.2335 
 
 Surface and Volume Properties
  Accessible surface: 577.604  Positive charged surface: 428.085  Negative charged surface: 149.519  Volume: 291.625
  Hydrophobic surface: 497.697  Hydrophilic surface: 79.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03305740
PUBCHEM-ZINC05555272