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PUBCHEM-ZINC05273895

 MMsINC code: MMs03229199
Type: Ionized
Formula: C8H18NO6S-
SMILES:   S(=O)(=O)([O-])CCCC[NH2+]C(C[O-])(CO)CO
InChI:   InChI=1/C8H18NO6S/c10-5-8(6-11,7-12)9-3-1-2-4-16(13,14)15/h9-11H,1-7H2,(H,13,14,15)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.299 g/mol  logS: 0.7074  SlogP: -2.9709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934648  Sterimol/B1: 3.22032  Sterimol/B2: 3.72249  Sterimol/B3: 3.92191
  Sterimol/B4: 5.07915  Sterimol/L: 14.866 
 
 Surface and Volume Properties
  Accessible surface: 458.049  Positive charged surface: 265.871  Negative charged surface: 192.178  Volume: 218.375
  Hydrophobic surface: 204.676  Hydrophilic surface: 253.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs03229198
PUBCHEM-ZINC05273895