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ACROSORGANICS-ZINC00086758

 MMsINC code: MMs00003888
Type: Neutral
Formula: C8H11NO2S
SMILES:   S(=O)(=O)(C)c1ccc(cc1)CN
InChI:   InChI=1/C8H11NO2S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2332 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: 0.0873122  Sterimol/B1: 2.10062  Sterimol/B2: 3.63112  Sterimol/B3: 3.6763
  Sterimol/B4: 4.15292  Sterimol/L: 12.3762 
 
 Surface and Volume Properties
  Accessible surface: 364.912  Positive charged surface: 213.261  Negative charged surface: 151.651  Volume: 167.625
  Hydrophobic surface: 226.153  Hydrophilic surface: 138.759
 
 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


MMs00003889
ACROSORGANICS-ZINC00086758