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PUBCHEM-ZINC06093100

 MMsINC code: MMs03539302
Type: Neutral
Formula: C8H11NOS
SMILES:   S(CCN)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

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.248 g/mol  logS: -1.73569  SlogP: 1.443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203908  Sterimol/B1: 2.41788  Sterimol/B2: 2.45886  Sterimol/B3: 3.1222
  Sterimol/B4: 4.74327  Sterimol/L: 12.8702 
 
 Surface and Volume Properties
  Accessible surface: 371.116  Positive charged surface: 237.695  Negative charged surface: 133.421  Volume: 164.625
  Hydrophobic surface: 218.891  Hydrophilic surface: 152.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03539303
PUBCHEM-ZINC06093100