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PUBCHEM-ZINC06095450

 MMsINC code: MMs03541535
Type: Ionized
Formula: C20H15NO7S-2
SMILES:   S(=O)(=O)([O-])c1c2c(cc(NC(CC(=O)C(=O)[O-])c3ccccc3O)cc2)ccc
1
InChI:   InChI=1/C20H17NO7S/c22-17-6-2-1-5-15(17)16(11-18(23)20(24)25)21-13-8-9-14-12(10-13)4-3-7-19(14)29(26,27)28/h1-10,16,21-22H,11H2,(H,24,25)(H,26,27,28)/p-2/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.406 g/mol  logS: -5.05632  SlogP: 1.4073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150874  Sterimol/B1: 2.56577  Sterimol/B2: 3.50189  Sterimol/B3: 6.56999
  Sterimol/B4: 8.94207  Sterimol/L: 14.088 
 
 Surface and Volume Properties
  Accessible surface: 611.693  Positive charged surface: 241.471  Negative charged surface: 359.567  Volume: 346.375
  Hydrophobic surface: 354.465  Hydrophilic surface: 257.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 5  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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Parent related molecule:


MMs03541534
PUBCHEM-ZINC06095450