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PUBCHEM-ZINC05944423

 MMsINC code: MMs03455348
Type: Neutral
Formula: C12H10N4O5S
SMILES:   S(=O)(=O)(NNC(=O)c1cccnc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H10N4O5S/c17-12(9-3-2-6-13-8-9)14-15-22(20,21)11-5-1-4-10(7-11)16(18)19/h1-8,15H,(H,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.301 g/mol  logS: -3.08998  SlogP: 0.6131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633564  Sterimol/B1: 2.42741  Sterimol/B2: 2.86106  Sterimol/B3: 4.80807
  Sterimol/B4: 6.68391  Sterimol/L: 15.6434 
 
 Surface and Volume Properties
  Accessible surface: 507.708  Positive charged surface: 232.55  Negative charged surface: 275.158  Volume: 255.375
  Hydrophobic surface: 283.205  Hydrophilic surface: 224.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.