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ASINEX-ZINC00816439

 MMsINC code: MMs00178962
Type: Ionized
Formula: C19H13N2O6S-
SMILES:   S(=O)(=O)(Nc1cc(C(=O)[O-])c(O)cc1)c1c2c3c(ccc2)C(=O)N(c3cc1)
C
InChI:   InChI=1/C19H14N2O6S/c1-21-14-6-8-16(11-3-2-4-12(17(11)14)18(21)23)28(26,27)20-10-5-7-15(22)13(9-10)19(24)25/h2-9,20,22H,1H3,(H,24,25)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.387 g/mol  logS: -5.011  SlogP: 1.2997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.324128  Sterimol/B1: 2.1833  Sterimol/B2: 4.40176  Sterimol/B3: 6.04762
  Sterimol/B4: 8.21424  Sterimol/L: 12.9012 
 
 Surface and Volume Properties
  Accessible surface: 563.515  Positive charged surface: 283.632  Negative charged surface: 273.332  Volume: 329
  Hydrophobic surface: 328.563  Hydrophilic surface: 234.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  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:


MMs00178961
ASINEX-ZINC00816439