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PUBCHEM-ZINC05943281

 MMsINC code: MMs03455000
Type: Neutral
Formula: C6H9NOS
SMILES:   s1cc(nc1C)COC
InChI:   InChI=1/C6H9NOS/c1-5-7-6(3-8-2)4-9-5/h4H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.21 g/mol  logS: -0.51592  SlogP: 1.86432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032915  Sterimol/B1: 2.37688  Sterimol/B2: 2.44556  Sterimol/B3: 2.51188
  Sterimol/B4: 4.43553  Sterimol/L: 11.6899 
 
 Surface and Volume Properties
  Accessible surface: 334.568  Positive charged surface: 227.459  Negative charged surface: 107.11  Volume: 137.875
  Hydrophobic surface: 311.133  Hydrophilic surface: 23.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.