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PUBCHEM-ZINC05729909

 MMsINC code: MMs03362035
Type: Neutral
Formula: C12H15NO2S
SMILES:   S1CC(NC1C(C)c1ccccc1)C(O)=O
InChI:   InChI=1/C12H15NO2S/c1-8(9-5-3-2-4-6-9)11-13-10(7-16-11)12(14)15/h2-6,8,10-11,13H,7H2,1H3,(H,14,15)/t8-,10+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.323 g/mol  logS: -2.40591  SlogP: 1.9058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117337  Sterimol/B1: 1.969  Sterimol/B2: 3.41112  Sterimol/B3: 4.12175
  Sterimol/B4: 6.22054  Sterimol/L: 14.283 
 
 Surface and Volume Properties
  Accessible surface: 444.973  Positive charged surface: 270.584  Negative charged surface: 174.389  Volume: 226.625
  Hydrophobic surface: 289.456  Hydrophilic surface: 155.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03362036
PUBCHEM-ZINC05729909