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OAKWOOD-ZINC04266335

 MMsINC code: MMs02550563
Type: Neutral
Formula: C5H5NO2S
SMILES:   S=C=NC1CCOC1=O
InChI:   InChI=1/C5H5NO2S/c7-5-4(6-3-9)1-2-8-5/h4H,1-2H2/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.166 g/mol  logS: -1.50339  SlogP: 0.4047  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117675  Sterimol/B1: 2.29713  Sterimol/B2: 2.50637  Sterimol/B3: 2.84185
  Sterimol/B4: 5.17497  Sterimol/L: 10.5591 
 
 Surface and Volume Properties
  Accessible surface: 306.782  Positive charged surface: 157.58  Negative charged surface: 149.202  Volume: 122.75
  Hydrophobic surface: 118.94  Hydrophilic surface: 187.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.