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ASINEX-ZINC00816439

 MMsINC code: MMs00178961
Type: Neutral
Formula: C19H14N2O6S
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.395 g/mol  logS: -4.75055  SlogP: 2.6344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.341158  Sterimol/B1: 2.06211  Sterimol/B2: 4.66751  Sterimol/B3: 6.15557
  Sterimol/B4: 8.06242  Sterimol/L: 13.6203 
 
 Surface and Volume Properties
  Accessible surface: 581.299  Positive charged surface: 333.548  Negative charged surface: 241.039  Volume: 332.375
  Hydrophobic surface: 328.665  Hydrophilic surface: 252.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00178962
ASINEX-ZINC00816439