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NCID-ZINC04705988

 MMsINC code: MMs02394643
Type: Ionized
Formula: C16H10N4O9S2-2
SMILES:   S(=O)(=O)([O-])c1cc([N+](=O)[O-])ccc1N=Nc1c2c(cc(S(=O)(=O)[O
-])cc2O)ccc1N
InChI:   InChI=1/C16H12N4O9S2/c17-11-3-1-8-5-10(30(24,25)26)7-13(21)15(8)16(11)19-18-12-4-2-9(20(22)23)6-14(12)31(27,28)29/h1-7,21H,17H2,(H,24,25,26)(H,27,28,29)/p-2/b19-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.407 g/mol  logS: -5.5479  SlogP: 2.2594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187931  Sterimol/B1: 3.02463  Sterimol/B2: 3.39448  Sterimol/B3: 3.48082
  Sterimol/B4: 7.72671  Sterimol/L: 17.1562 
 
 Surface and Volume Properties
  Accessible surface: 598.785  Positive charged surface: 176.46  Negative charged surface: 411.925  Volume: 336.625
  Hydrophobic surface: 264.515  Hydrophilic surface: 334.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02394642
NCID-ZINC04705988