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APOLLO-ZINC01494941

 MMsINC code: MMs00049270
Type: Ionized
Formula: C8H12NO2S+
SMILES:   S(=O)(=O)(C)c1cc(ccc1)C[NH3+]
InChI:   InChI=1/C8H11NO2S/c1-12(10,11)8-4-2-3-7(5-8)6-9/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)=24.5189 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: 0.103196  Sterimol/B1: 2.30161  Sterimol/B2: 3.22516  Sterimol/B3: 4.31345
  Sterimol/B4: 5.5456  Sterimol/L: 11.3932 
 
 Surface and Volume Properties
  Accessible surface: 376.712  Positive charged surface: 234.911  Negative charged surface: 141.802  Volume: 172.625
  Hydrophobic surface: 229.36  Hydrophilic surface: 147.352
 
 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:


MMs00049269
APOLLO-ZINC01494941