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PUBCHEM-ZINC06403462

 MMsINC code: MMs03708064
Type: Neutral
Formula: C6H13NO2S
SMILES:   S(CC(N)C(OCC)=O)C
InChI:   InChI=1/C6H13NO2S/c1-3-9-6(8)5(7)4-10-2/h5H,3-4,7H2,1-2H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.241 g/mol  logS: -1.00916  SlogP: 0.2398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649673  Sterimol/B1: 2.68835  Sterimol/B2: 2.83181  Sterimol/B3: 3.15787
  Sterimol/B4: 5.42522  Sterimol/L: 12.8185 
 
 Surface and Volume Properties
  Accessible surface: 379.432  Positive charged surface: 256.179  Negative charged surface: 123.253  Volume: 160.25
  Hydrophobic surface: 237.108  Hydrophilic surface: 142.324
 
 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.