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NCID-ZINC04705988

 MMsINC code: MMs02394642
Type: Neutral
Formula: C16H12N4O9S2
SMILES:   S(O)(=O)(=O)c1cc([N+](=O)[O-])ccc1N=Nc1c2c(cc(S(O)(=O)=O)cc2
O)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)/b19-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.423 g/mol  logS: -5.40486  SlogP: 1.8132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571198  Sterimol/B1: 2.63072  Sterimol/B2: 3.07145  Sterimol/B3: 4.58955
  Sterimol/B4: 7.76107  Sterimol/L: 17.9665 
 
 Surface and Volume Properties
  Accessible surface: 629.02  Positive charged surface: 252.264  Negative charged surface: 365.685  Volume: 343.375
  Hydrophobic surface: 254.125  Hydrophilic surface: 374.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02394643
NCID-ZINC04705988