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PUBCHEM-ZINC05497175

 MMsINC code: MMs03286763
Type: Neutral
Formula: C6H13NO2S
SMILES:   SCC(N)C(OCCC)=O
InChI:   InChI=1/C6H13NO2S/c1-2-3-9-6(8)5(7)4-10/h5,10H,2-4,7H2,1H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.241 g/mol  logS: -1.20751  SlogP: 0.1967  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0630919  Sterimol/B1: 2.64817  Sterimol/B2: 3.17402  Sterimol/B3: 3.46479
  Sterimol/B4: 3.8058  Sterimol/L: 12.8265 
 
 Surface and Volume Properties
  Accessible surface: 382.834  Positive charged surface: 264.083  Negative charged surface: 118.751  Volume: 159.625
  Hydrophobic surface: 221.72  Hydrophilic surface: 161.114
 
 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.