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PUBCHEM-ZINC06045261

 MMsINC code: MMs03511757
Type: Ionized
Formula: C11H14N2O6S-2
SMILES:   S(=O)([O-])(=[NH])c1ccc(NC2OC(CO)C(O)C2[O-])cc1
InChI:   InChI=1/C11H14N2O6S/c12-20(17,18)7-3-1-6(2-4-7)13-11-10(16)9(15)8(5-14)19-11/h1-4,8-11,13-15H,5H2,(H-,12,17,18)/q-2/t8-,9+,10+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=56.2062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.307 g/mol  logS: -1.06845  SlogP: -1.0527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719891  Sterimol/B1: 2.63242  Sterimol/B2: 2.90443  Sterimol/B3: 3.91642
  Sterimol/B4: 6.38687  Sterimol/L: 14.2237 
 
 Surface and Volume Properties
  Accessible surface: 486.735  Positive charged surface: 249.85  Negative charged surface: 236.885  Volume: 244.625
  Hydrophobic surface: 259.721  Hydrophilic surface: 227.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 4  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03511756
PUBCHEM-ZINC06045261