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NCID-ZINC03954003

 MMsINC code: MMs02382136
Type: Neutral
Formula: C20H14N2O8S2
SMILES:   S(O)(=O)(=O)c1cc2c(c(O)c1N=Nc1c3c(ccc1)cccc3)c(O)cc(S(O)(=O)
=O)c2
InChI:   InChI=1/C20H14N2O8S2/c23-16-10-13(31(25,26)27)8-12-9-17(32(28,29)30)19(20(24)18(12)16)22-21-15-7-3-5-11-4-1-2-6-14(11)15/h1-10,23-24H,(H,25,26,27)(H,28,29,30)/b22-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.47 g/mol  logS: -6.40968  SlogP: 3.1816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110404  Sterimol/B1: 2.79512  Sterimol/B2: 2.95107  Sterimol/B3: 3.3295
  Sterimol/B4: 9.51577  Sterimol/L: 18.4012 
 
 Surface and Volume Properties
  Accessible surface: 660.777  Positive charged surface: 286.86  Negative charged surface: 351.774  Volume: 367.875
  Hydrophobic surface: 375.522  Hydrophilic surface: 285.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 10  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02382137
NCID-ZINC03954003