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ACROSORGANICS-ZINC03861456

 MMsINC code: MMs00015935
Type: Neutral
Formula: C18H16N2O7S2
SMILES:   S(O)(=O)(=O)c1cc2c(ccc(S(O)(=O)=O)c2)c(N=Nc2ccc(cc2C)C)c1O
InChI:   InChI=1/C18H16N2O7S2/c1-10-3-6-15(11(2)7-10)19-20-17-14-5-4-13(28(22,23)24)8-12(14)9-16(18(17)21)29(25,26)27/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)/b20-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.465 g/mol  logS: -5.52814  SlogP: 2.93964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150635  Sterimol/B1: 2.62366  Sterimol/B2: 3.37624  Sterimol/B3: 3.82376
  Sterimol/B4: 8.84858  Sterimol/L: 17.4339 
 
 Surface and Volume Properties
  Accessible surface: 636.788  Positive charged surface: 286.174  Negative charged surface: 339.712  Volume: 349.75
  Hydrophobic surface: 387.165  Hydrophilic surface: 249.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  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


MMs00015936
ACROSORGANICS-ZINC03861456