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PUBCHEM-ZINC06093100

 MMsINC code: MMs03539303
Type: Ionized
Formula: C8H12NOS+
SMILES:   S(CC[NH3+])c1ccc(O)cc1
InChI:   InChI=1/C8H11NOS/c9-5-6-11-8-3-1-7(10)2-4-8/h1-4,10H,5-6,9H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.256 g/mol  logS: -1.7113  SlogP: 0.7262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448238  Sterimol/B1: 2.67658  Sterimol/B2: 2.96469  Sterimol/B3: 3.51136
  Sterimol/B4: 4.83701  Sterimol/L: 12.9929 
 
 Surface and Volume Properties
  Accessible surface: 383.088  Positive charged surface: 258.239  Negative charged surface: 124.849  Volume: 170.25
  Hydrophobic surface: 217.724  Hydrophilic surface: 165.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03539302
PUBCHEM-ZINC06093100