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ACROSORGANICS-ZINC04261856

 MMsINC code: MMs00016939
Type: Neutral
Formula: C20H13N3O7S
SMILES:   S(O)(=O)(=O)c1cc(O)c(N=Nc2c3c(ccc2O)cccc3)c2c1cc([N+](=O)[O-
])cc2
InChI:   InChI=1/C20H13N3O7S/c24-16-8-5-11-3-1-2-4-13(11)19(16)21-22-20-14-7-6-12(23(26)27)9-15(14)18(10-17(20)25)31(28,29)30/h1-10,24-25H,(H,28,29,30)/b22-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.404 g/mol  logS: -7.14984  SlogP: 4.4088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00640327  Sterimol/B1: 2.54685  Sterimol/B2: 3.22867  Sterimol/B3: 4.13559
  Sterimol/B4: 7.19321  Sterimol/L: 17.4534 
 
 Surface and Volume Properties
  Accessible surface: 629.53  Positive charged surface: 258.051  Negative charged surface: 349.336  Volume: 355.125
  Hydrophobic surface: 378.816  Hydrophilic surface: 250.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs00016940
ACROSORGANICS-ZINC04261856