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NCID-ZINC03954029

 MMsINC code: MMs02382157
Type: Ionized
Formula: C20H12N2O7S2-2
SMILES:   S(=O)(=O)([O-])c1c2c(cccc2)c(N=Nc2ccc3c(cccc3S(=O)(=O)[O-])c
2O)cc1
InChI:   InChI=1/C20H14N2O7S2/c23-20-15-6-3-7-18(30(24,25)26)14(15)8-9-17(20)22-21-16-10-11-19(31(27,28)29)13-5-2-1-4-12(13)16/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)=99.8386 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: 0.0508938  Sterimol/B1: 2.097  Sterimol/B2: 2.36853  Sterimol/B3: 5.46169
  Sterimol/B4: 7.02556  Sterimol/L: 18.5164 
 
 Surface and Volume Properties
  Accessible surface: 628.434  Positive charged surface: 212.516  Negative charged surface: 396.81  Volume: 360.5
  Hydrophobic surface: 392.846  Hydrophilic surface: 235.588
 
 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:


MMs02382156
NCID-ZINC03954029