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PUBCHEM-ZINC06855246

 MMsINC code: MMs03875079
Type: Neutral
Formula: C6H11NO2S
SMILES:   SC(=O)CN1CCOCC1
InChI:   InChI=1/C6H11NO2S/c8-6(10)5-7-1-3-9-4-2-7/h1-5H2,(H,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.225 g/mol  logS: -1.15568  SlogP: -0.225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119558  Sterimol/B1: 2.41659  Sterimol/B2: 2.98123  Sterimol/B3: 3.04862
  Sterimol/B4: 5.21837  Sterimol/L: 10.9435 
 
 Surface and Volume Properties
  Accessible surface: 337.646  Positive charged surface: 240.831  Negative charged surface: 96.8149  Volume: 148.375
  Hydrophobic surface: 230.855  Hydrophilic surface: 106.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.