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NCID-ZINC01679941

 MMsINC code: MMs02314427
Type: Neutral
Formula: C7H7BrO3S
SMILES:   Brc1ccc(S(OC)(=O)=O)cc1
InChI:   InChI=1/C7H7BrO3S/c1-11-12(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.1 g/mol  logS: -2.87052  SlogP: 1.7842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124254  Sterimol/B1: 2.40555  Sterimol/B2: 3.22265  Sterimol/B3: 4.30809
  Sterimol/B4: 4.76918  Sterimol/L: 11.3786 
 
 Surface and Volume Properties
  Accessible surface: 370.306  Positive charged surface: 148.082  Negative charged surface: 222.224  Volume: 171.625
  Hydrophobic surface: 291.636  Hydrophilic surface: 78.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.