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NCID-ZINC05011270

 MMsINC code: MMs02427694
Type: Neutral
Formula: C6H7BrN2O2S
SMILES:   Brc1ccc(S(=O)(=O)N)cc1N
InChI:   InChI=1/C6H7BrN2O2S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,8H2,(H2,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.9427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.104 g/mol  logS: -2.42276  SlogP: 0.6787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827907  Sterimol/B1: 2.82322  Sterimol/B2: 2.82606  Sterimol/B3: 3.15974
  Sterimol/B4: 5.2824  Sterimol/L: 11.109 
 
 Surface and Volume Properties
  Accessible surface: 365.275  Positive charged surface: 150.927  Negative charged surface: 214.347  Volume: 169.75
  Hydrophobic surface: 185.612  Hydrophilic surface: 179.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02427695
NCID-ZINC05011270