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ACROSORGANICS-ZINC03954012

 MMsINC code: MMs00016410
Type: Neutral
Formula: C20H14N2O7S2
SMILES:   S(O)(=O)(=O)c1cc2c(ccc(S(O)(=O)=O)c2)c(N=Nc2c3c(ccc2)cccc3)c
1O
InChI:   InChI=1/C20H14N2O7S2/c23-20-18(31(27,28)29)11-13-10-14(30(24,25)26)8-9-16(13)19(20)22-21-17-7-3-5-12-4-1-2-6-15(12)17/h1-11,23H,(H,24,25,26)(H,27,28,29)/b22-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.471 g/mol  logS: -6.77163  SlogP: 3.476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106579  Sterimol/B1: 2.74362  Sterimol/B2: 3.21104  Sterimol/B3: 6.33177
  Sterimol/B4: 6.39838  Sterimol/L: 17.9861 
 
 Surface and Volume Properties
  Accessible surface: 659.711  Positive charged surface: 265.533  Negative charged surface: 372.036  Volume: 362.375
  Hydrophobic surface: 407.215  Hydrophilic surface: 252.496
 
 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: 0
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Ions/Tautomers related molecules


MMs00016411
ACROSORGANICS-ZINC03954012