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PUBCHEM-ZINC06301917

 MMsINC code: MMs03666612
Type: Neutral
Formula: C8H11NOS
SMILES:   s1c(ccc1\C=N\CCO)C
InChI:   InChI=1/C8H11NOS/c1-7-2-3-8(11-7)6-9-4-5-10/h2-3,6,10H,4-5H2,1H3/b9-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.248 g/mol  logS: -1.40328  SlogP: 1.46772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385729  Sterimol/B1: 2.52235  Sterimol/B2: 2.97408  Sterimol/B3: 3.02903
  Sterimol/B4: 5.22269  Sterimol/L: 12.7424 
 
 Surface and Volume Properties
  Accessible surface: 387.363  Positive charged surface: 253.211  Negative charged surface: 134.152  Volume: 168.25
  Hydrophobic surface: 315.713  Hydrophilic surface: 71.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.