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PUBCHEM-ZINC00983827

 MMsINC code: MMs02749302
Type: Neutral
Formula: C6H2BrN3O2S
SMILES:   Brc1ccc2nsnc2c1[N+](=O)[O-]
InChI:   InChI=1/C6H2BrN3O2S/c7-3-1-2-4-5(9-13-8-4)6(3)10(11)12/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.071 g/mol  logS: -3.77525  SlogP: 2.362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444363  Sterimol/B1: 2.86295  Sterimol/B2: 2.86616  Sterimol/B3: 3.29647
  Sterimol/B4: 5.92722  Sterimol/L: 9.08655 
 
 Surface and Volume Properties
  Accessible surface: 352.441  Positive charged surface: 126.609  Negative charged surface: 225.832  Volume: 161.375
  Hydrophobic surface: 161.133  Hydrophilic surface: 191.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.