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NCID-ZINC05497141

 MMsINC code: MMs02468279
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4281 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: 0.0598958  Sterimol/B1: 2.70217  Sterimol/B2: 3.16238  Sterimol/B3: 3.46807
  Sterimol/B4: 3.72316  Sterimol/L: 12.7657 
 
 Surface and Volume Properties
  Accessible surface: 378.768  Positive charged surface: 257.467  Negative charged surface: 121.301  Volume: 158.75
  Hydrophobic surface: 220.067  Hydrophilic surface: 158.701
 
 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.