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NCID-ZINC01628161

 MMsINC code: MMs02273989
Type: Ionized
Formula: C8H8BrO3S-
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)/p-1

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Potential Energy
Epot(MMFF94)=38.0908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.119 g/mol  logS: -2.9178  SlogP: 1.97004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562077  Sterimol/B1: 2.96687  Sterimol/B2: 3.10225  Sterimol/B3: 4.35277
  Sterimol/B4: 4.83053  Sterimol/L: 10.3325 
 
 Surface and Volume Properties
  Accessible surface: 379.791  Positive charged surface: 127.761  Negative charged surface: 252.03  Volume: 186.875
  Hydrophobic surface: 275.489  Hydrophilic surface: 104.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs02273988
NCID-ZINC01628161