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NCID-ZINC04683083

 MMsINC code: MMs02392724
Type: Ionized
Formula: C16H9N3O9S2-2
SMILES:   S(=O)(=O)([O-])c1cc(N=Nc2ccc([N+](=O)[O-])cc2)c(O)c2c1cccc2S
(=O)(=O)[O-]
InChI:   InChI=1/C16H11N3O9S2/c20-16-12(18-17-9-4-6-10(7-5-9)19(21)22)8-14(30(26,27)28)11-2-1-3-13(15(11)16)29(23,24)25/h1-8,20H,(H,23,24,25)(H,26,27,28)/p-2/b18-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.392 g/mol  logS: -5.82702  SlogP: 2.6772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178336  Sterimol/B1: 3.18343  Sterimol/B2: 3.53058  Sterimol/B3: 5.85879
  Sterimol/B4: 5.89793  Sterimol/L: 17.8433 
 
 Surface and Volume Properties
  Accessible surface: 608.055  Positive charged surface: 170.235  Negative charged surface: 427.592  Volume: 327.625
  Hydrophobic surface: 304.92  Hydrophilic surface: 303.135
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02392723
NCID-ZINC04683083