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ALFAAESAR-ZINC02170102

 MMsINC code: MMs00022858
Type: Neutral
Formula: C5H9NO2S
SMILES:   S1CCNC1C(OC)=O
InChI:   InChI=1/C5H9NO2S/c1-8-5(7)4-6-2-3-9-4/h4,6H,2-3H2,1H3/t4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.198 g/mol  logS: -0.7871  SlogP: -0.1781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983637  Sterimol/B1: 2.63716  Sterimol/B2: 2.85332  Sterimol/B3: 3.50808
  Sterimol/B4: 3.81084  Sterimol/L: 10.7255 
 
 Surface and Volume Properties
  Accessible surface: 321.971  Positive charged surface: 241.495  Negative charged surface: 80.4757  Volume: 133.5
  Hydrophobic surface: 217.565  Hydrophilic surface: 104.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.