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NCID-ZINC01608513

 MMsINC code: MMs02259957
Type: Neutral
Formula: C10H8BrN3O4S
SMILES:   BrC1=C(N=C(NC1=O)N)c1cc(S(O)(=O)=O)ccc1
InChI:   InChI=1/C10H8BrN3O4S/c11-7-8(13-10(12)14-9(7)15)5-2-1-3-6(4-5)19(16,17)18/h1-4H,(H,16,17,18)(H3,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.6603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.161 g/mol  logS: -3.88966  SlogP: -0.0155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06224  Sterimol/B1: 2.47744  Sterimol/B2: 2.89631  Sterimol/B3: 4.23257
  Sterimol/B4: 6.85672  Sterimol/L: 13.3404 
 
 Surface and Volume Properties
  Accessible surface: 458.37  Positive charged surface: 208.77  Negative charged surface: 249.6  Volume: 235
  Hydrophobic surface: 187.421  Hydrophilic surface: 270.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02259958
NCID-ZINC01608513