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ACROSORGANICS-ZINC03954012

 MMsINC code: MMs00016411
Type: Ionized
Formula: C20H12N2O7S2-2
SMILES:   S(=O)(=O)([O-])c1cc2c(ccc(S(=O)(=O)[O-])c2)c(N=Nc2c3c(ccc2)c
ccc3)c1O
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)/p-2/b22-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.455 g/mol  logS: -6.91467  SlogP: 3.9222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135516  Sterimol/B1: 3.03662  Sterimol/B2: 3.41274  Sterimol/B3: 5.58873
  Sterimol/B4: 6.69485  Sterimol/L: 17.0325 
 
 Surface and Volume Properties
  Accessible surface: 627.306  Positive charged surface: 203.822  Negative charged surface: 405.326  Volume: 357.375
  Hydrophobic surface: 389.433  Hydrophilic surface: 237.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 6  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:


MMs00016410
ACROSORGANICS-ZINC03954012