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PUBCHEM-ZINC02386818

 MMsINC code: MMs02886561
Type: Neutral
Formula: C6H13NO2S
SMILES:   S(CCC(N)CC(O)=O)C
InChI:   InChI=1/C6H13NO2S/c1-10-3-2-5(7)4-6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.43897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.241 g/mol  logS: -0.35331  SlogP: 0.5415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674366  Sterimol/B1: 2.57045  Sterimol/B2: 3.07881  Sterimol/B3: 3.16702
  Sterimol/B4: 3.44538  Sterimol/L: 13.4919 
 
 Surface and Volume Properties
  Accessible surface: 367.877  Positive charged surface: 238.725  Negative charged surface: 129.152  Volume: 155.875
  Hydrophobic surface: 188.562  Hydrophilic surface: 179.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.