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PUBCHEM-ZINC01850481

 MMsINC code: MMs02825553
Type: Neutral
Formula: C5H7NOS
SMILES:   s1c(ncc1OC)C
InChI:   InChI=1/C5H7NOS/c1-4-6-3-5(7-2)8-4/h3H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.183 g/mol  logS: -0.60844  SlogP: 1.46012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354145  Sterimol/B1: 2.37565  Sterimol/B2: 2.51216  Sterimol/B3: 2.51957
  Sterimol/B4: 4.69747  Sterimol/L: 10.5836 
 
 Surface and Volume Properties
  Accessible surface: 296.516  Positive charged surface: 214.124  Negative charged surface: 82.392  Volume: 119.75
  Hydrophobic surface: 271.412  Hydrophilic surface: 25.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.