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OAKWOOD-ZINC04266338

 MMsINC code: MMs02550564
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9578 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: 0.154048  Sterimol/B1: 2.3843  Sterimol/B2: 2.52402  Sterimol/B3: 3.04386
  Sterimol/B4: 5.21967  Sterimol/L: 10.6125 
 
 Surface and Volume Properties
  Accessible surface: 307.987  Positive charged surface: 153.821  Negative charged surface: 154.166  Volume: 119.75
  Hydrophobic surface: 118.674  Hydrophilic surface: 189.313
 
 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.