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PUBCHEM-ZINC05112142

 MMsINC code: MMs03200761
Type: Neutral
Formula: C9H9BrO2S
SMILES:   Brc1ccccc1CSCC(O)=O
InChI:   InChI=1/C9H9BrO2S/c10-8-4-2-1-3-7(8)5-13-6-9(11)12/h1-4H,5-6H2,(H,11,12)

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Potential Energy
Epot(MMFF94)=36.7912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.139 g/mol  logS: -3.43655  SlogP: 3.0333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692437  Sterimol/B1: 2.42775  Sterimol/B2: 3.31697  Sterimol/B3: 3.35152
  Sterimol/B4: 6.22761  Sterimol/L: 13.6323 
 
 Surface and Volume Properties
  Accessible surface: 416.948  Positive charged surface: 196.14  Negative charged surface: 220.809  Volume: 198.375
  Hydrophobic surface: 289.025  Hydrophilic surface: 127.923
 
 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


MMs03200762
PUBCHEM-ZINC05112142