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ACROSORGANICS-ZINC04261862

 MMsINC code: MMs00016951
Type: Ionized
Formula: C16H10N4O9S2-2
SMILES:   S(=O)(=O)([O-])c1cc2c(c(N)c1N=Nc1ccc([N+](=O)[O-])cc1)c(O)cc
(S(=O)(=O)[O-])c2
InChI:   InChI=1/C16H12N4O9S2/c17-15-14-8(5-11(7-12(14)21)30(24,25)26)6-13(31(27,28)29)16(15)19-18-9-1-3-10(4-2-9)20(22)23/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)=100.451 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: 0.0234931  Sterimol/B1: 3.35614  Sterimol/B2: 3.38587  Sterimol/B3: 3.43395
  Sterimol/B4: 7.04352  Sterimol/L: 19.1345 
 
 Surface and Volume Properties
  Accessible surface: 606.264  Positive charged surface: 192.065  Negative charged surface: 404.365  Volume: 339.5
  Hydrophobic surface: 247.476  Hydrophilic surface: 358.788
 
 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:


MMs00016950
ACROSORGANICS-ZINC04261862