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APOLLO-ZINC01494941

 MMsINC code: MMs00049269
Type: Neutral
Formula: C8H11NO2S
SMILES:   S(=O)(=O)(C)c1cc(ccc1)CN
InChI:   InChI=1/C8H11NO2S/c1-12(10,11)8-4-2-3-7(5-8)6-9/h2-5H,6,9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.247 g/mol  logS: -1.19049  SlogP: 0.8152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114238  Sterimol/B1: 2.14081  Sterimol/B2: 2.81075  Sterimol/B3: 4.19506
  Sterimol/B4: 5.65511  Sterimol/L: 11.2313 
 
 Surface and Volume Properties
  Accessible surface: 368.188  Positive charged surface: 215.364  Negative charged surface: 152.825  Volume: 168.5
  Hydrophobic surface: 228.579  Hydrophilic surface: 139.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00049270
APOLLO-ZINC01494941