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PUBCHEM-ZINC06511598

 MMsINC code: MMs03776607
Type: Neutral
Formula: C8H9NOS
SMILES:   SC(=N)c1cc(ccc1)CO
InChI:   InChI=1/C8H9NOS/c9-8(11)7-3-1-2-6(4-7)5-10/h1-4,10H,5H2,(H2,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.232 g/mol  logS: -2.70599  SlogP: 1.70047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305595  Sterimol/B1: 2.34973  Sterimol/B2: 2.55873  Sterimol/B3: 2.77697
  Sterimol/B4: 6.52803  Sterimol/L: 10.7775 
 
 Surface and Volume Properties
  Accessible surface: 355.374  Positive charged surface: 196.971  Negative charged surface: 158.403  Volume: 160.375
  Hydrophobic surface: 189.218  Hydrophilic surface: 166.156
 
 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: no related molecules available.