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IBS-ZINC00502532

 MMsINC code: MMs01741880
Type: Neutral
Formula: C6H11NO2S
SMILES:   SCC(=O)N1CCOCC1
InChI:   InChI=1/C6H11NO2S/c8-6(5-10)7-1-3-9-4-2-7/h10H,1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.225 g/mol  logS: -0.93706  SlogP: -0.225  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123826  Sterimol/B1: 2.51834  Sterimol/B2: 2.68864  Sterimol/B3: 3.40292
  Sterimol/B4: 5.30901  Sterimol/L: 10.8461 
 
 Surface and Volume Properties
  Accessible surface: 337.599  Positive charged surface: 247.327  Negative charged surface: 90.2716  Volume: 149.125
  Hydrophobic surface: 236.744  Hydrophilic surface: 100.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.