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ACROSORGANICS-ZINC04261856

 MMsINC code: MMs00016940
Type: Ionized
Formula: C20H12N3O7S-
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)/p-1/b22-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.396 g/mol  logS: -7.22136  SlogP: 4.6319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112419  Sterimol/B1: 2.31619  Sterimol/B2: 4.11432  Sterimol/B3: 5.58532
  Sterimol/B4: 7.08629  Sterimol/L: 16.1622 
 
 Surface and Volume Properties
  Accessible surface: 615.41  Positive charged surface: 214.538  Negative charged surface: 382.454  Volume: 350.125
  Hydrophobic surface: 366.074  Hydrophilic surface: 249.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 3  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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Parent related molecule:


MMs00016939
ACROSORGANICS-ZINC04261856