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PUBCHEM-ZINC06118199

 MMsINC code: MMs03547231
Type: Ionized
Formula: C20H13N2O5S-
SMILES:   S(=O)(=O)([O-])c1c2c(ccc1)c(N=Nc1c3c(ccc1O)cccc3)c(O)cc2
InChI:   InChI=1/C20H14N2O5S/c23-16-10-8-12-4-1-2-5-13(12)19(16)21-22-20-15-6-3-7-18(28(25,26)27)14(15)9-11-17(20)24/h1-11,23-24H,(H,25,26,27)/p-1/b22-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.399 g/mol  logS: -6.43113  SlogP: 4.7237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851536  Sterimol/B1: 2.18249  Sterimol/B2: 2.81637  Sterimol/B3: 5.315
  Sterimol/B4: 6.71695  Sterimol/L: 16.7109 
 
 Surface and Volume Properties
  Accessible surface: 588.383  Positive charged surface: 238.062  Negative charged surface: 330.938  Volume: 332.375
  Hydrophobic surface: 422.321  Hydrophilic surface: 166.062
 
 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: 1
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Parent related molecule:


MMs03547230
PUBCHEM-ZINC06118199