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PUBCHEM-ZINC06036795

 MMsINC code: MMs03506710
Type: Neutral
Formula: C12H19NO2S
SMILES:   S(C)c1cc(OC)c(OC)cc1CC(N)C
InChI:   InChI=1/C12H19NO2S/c1-8(13)5-9-6-10(14-2)11(15-3)7-12(9)16-4/h6-8H,5,13H2,1-4H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.355 g/mol  logS: -2.56064  SlogP: 2.31537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733503  Sterimol/B1: 2.85944  Sterimol/B2: 3.19297  Sterimol/B3: 6.06352
  Sterimol/B4: 6.42292  Sterimol/L: 13.0813 
 
 Surface and Volume Properties
  Accessible surface: 463.537  Positive charged surface: 347.026  Negative charged surface: 116.511  Volume: 241.125
  Hydrophobic surface: 372.165  Hydrophilic surface: 91.372
 
 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


MMs03506711
PUBCHEM-ZINC06036795