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NCID-ZINC04748426

 MMsINC code: MMs02400359
Type: Ionized
Formula: C20H13N3O5S2-2
SMILES:   S(=O)([O-])(=[NH])c1c2c(cc(N=Nc3c4c(ccc3)c(S(=O)(=O)[O-])ccc
4)cc2)ccc1
InChI:   InChI=1/C20H14N3O5S2/c21-29(24,25)19-8-1-4-13-12-14(10-11-15(13)19)22-23-18-7-2-6-17-16(18)5-3-9-20(17)30(26,27)28/h1-12H,(H2-,21,24,25,26,27,28)/q-1/p-1/b23-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.472 g/mol  logS: -7.40603  SlogP: 4.2841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157439  Sterimol/B1: 2.39523  Sterimol/B2: 3.19686  Sterimol/B3: 3.91872
  Sterimol/B4: 6.82188  Sterimol/L: 18.6565 
 
 Surface and Volume Properties
  Accessible surface: 628.127  Positive charged surface: 212.914  Negative charged surface: 396.695  Volume: 359.5
  Hydrophobic surface: 422.559  Hydrophilic surface: 205.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02400358
NCID-ZINC04748426