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NCID-ZINC01628161

 MMsINC code: MMs02273988
Type: Neutral
Formula: C8H9BrO3S
SMILES:   Brc1c(C)c(S(O)(=O)=O)ccc1C
InChI:   InChI=1/C8H9BrO3S/c1-5-3-4-7(13(10,11)12)6(2)8(5)9/h3-4H,1-2H3,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=34.4822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.127 g/mol  logS: -2.84628  SlogP: 1.74694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051261  Sterimol/B1: 2.42691  Sterimol/B2: 3.36401  Sterimol/B3: 4.33886
  Sterimol/B4: 4.72271  Sterimol/L: 10.8866 
 
 Surface and Volume Properties
  Accessible surface: 376.219  Positive charged surface: 150.878  Negative charged surface: 225.34  Volume: 186.125
  Hydrophobic surface: 268.565  Hydrophilic surface: 107.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02273989
NCID-ZINC01628161