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ALFAAESAR-ZINC02170100

 MMsINC code: MMs00022857
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9068 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: 0.110776  Sterimol/B1: 2.69875  Sterimol/B2: 2.88924  Sterimol/B3: 3.70561
  Sterimol/B4: 3.74616  Sterimol/L: 10.0098 
 
 Surface and Volume Properties
  Accessible surface: 324.117  Positive charged surface: 242.833  Negative charged surface: 81.2835  Volume: 133
  Hydrophobic surface: 211.593  Hydrophilic surface: 112.524
 
 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.