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PUBCHEM-ZINC06116122

 MMsINC code: MMs03545004
Type: Neutral
Formula: C6H6BrNO2S
SMILES:   BrNS(=O)(=O)c1ccccc1
InChI:   InChI=1/C6H6BrNO2S/c7-8-11(9,10)6-4-2-1-3-5-6/h1-5,8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.089 g/mol  logS: -2.71095  SlogP: 1.2748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12686  Sterimol/B1: 3.43661  Sterimol/B2: 3.63473  Sterimol/B3: 3.70673
  Sterimol/B4: 3.72761  Sterimol/L: 9.83205 
 
 Surface and Volume Properties
  Accessible surface: 351.837  Positive charged surface: 206.463  Negative charged surface: 145.375  Volume: 160.75
  Hydrophobic surface: 263.38  Hydrophilic surface: 88.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.