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IBS-ZINC01595221

 MMsINC code: MMs01771510
Type: Neutral
Formula: C12H11N3O6S2
SMILES:   S(=O)(=O)(Nc1ccc(S(=O)(=O)N)cc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H11N3O6S2/c13-22(18,19)11-5-1-9(2-6-11)14-23(20,21)12-7-3-10(4-8-12)15(16)17/h1-8,14H,(H2,13,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.367 g/mol  logS: -4.06356  SlogP: 1.043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135642  Sterimol/B1: 2.44719  Sterimol/B2: 4.43219  Sterimol/B3: 5.23056
  Sterimol/B4: 6.36146  Sterimol/L: 14.6678 
 
 Surface and Volume Properties
  Accessible surface: 522.121  Positive charged surface: 214.773  Negative charged surface: 307.348  Volume: 268.25
  Hydrophobic surface: 226.893  Hydrophilic surface: 295.228
 
 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


MMs01771511
IBS-ZINC01595221