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PUBCHEM-ZINC03705685

 MMsINC code: MMs03051467
Type: Neutral
Formula: C11H17NO2S
SMILES:   S(=O)(=O)(CC)c1ccc(cc1C(N)C)C
InChI:   InChI=1/C11H17NO2S/c1-4-15(13,14)11-6-5-8(2)7-10(11)9(3)12/h5-7,9H,4,12H2,1-3H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.328 g/mol  logS: -2.31883  SlogP: 1.90382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152377  Sterimol/B1: 2.68428  Sterimol/B2: 3.55878  Sterimol/B3: 4.18851
  Sterimol/B4: 5.41944  Sterimol/L: 12.2239 
 
 Surface and Volume Properties
  Accessible surface: 434.979  Positive charged surface: 268.287  Negative charged surface: 166.692  Volume: 217.75
  Hydrophobic surface: 297.193  Hydrophilic surface: 137.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03051468
PUBCHEM-ZINC03705685