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ACROSORGANICS-ZINC00086758

 MMsINC code: MMs00003889
Type: Ionized
Formula: C8H12NO2S+
SMILES:   S(=O)(=O)(C)c1ccc(cc1)C[NH3+]
InChI:   InChI=1/C8H11NO2S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.255 g/mol  logS: -1.1661  SlogP: 0.0984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841494  Sterimol/B1: 2.06369  Sterimol/B2: 3.648  Sterimol/B3: 3.65419
  Sterimol/B4: 4.02103  Sterimol/L: 12.4524 
 
 Surface and Volume Properties
  Accessible surface: 373.974  Positive charged surface: 234.283  Negative charged surface: 139.691  Volume: 171.875
  Hydrophobic surface: 227.657  Hydrophilic surface: 146.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00003888
ACROSORGANICS-ZINC00086758