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PUBCHEM-ZINC05113817

 MMsINC code: MMs03201938
Type: Neutral
Formula: C5H11NO3S
SMILES:   S(CC(O)C(O)=O)CCN
InChI:   InChI=1/C5H11NO3S/c6-1-2-10-3-4(7)5(8)9/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.213 g/mol  logS: -0.06708  SlogP: -0.8762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050148  Sterimol/B1: 2.84066  Sterimol/B2: 3.01335  Sterimol/B3: 3.29361
  Sterimol/B4: 3.61819  Sterimol/L: 12.469 
 
 Surface and Volume Properties
  Accessible surface: 361.322  Positive charged surface: 252.577  Negative charged surface: 108.745  Volume: 147.5
  Hydrophobic surface: 127.756  Hydrophilic surface: 233.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.