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PUBCHEM-ZINC00334411

 MMsINC code: MMs02657361
Type: Neutral
Formula: C6H5BrO2S
SMILES:   Brc1c(csc1C(O)=O)C
InChI:   InChI=1/C6H5BrO2S/c1-3-2-10-5(4(3)7)6(8)9/h2H,1H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.074 g/mol  logS: -2.41181  SlogP: 2.51722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188806  Sterimol/B1: 2.19049  Sterimol/B2: 2.51243  Sterimol/B3: 4.13121
  Sterimol/B4: 4.58445  Sterimol/L: 10.4312 
 
 Surface and Volume Properties
  Accessible surface: 330.64  Positive charged surface: 121.52  Negative charged surface: 209.12  Volume: 149.125
  Hydrophobic surface: 242.559  Hydrophilic surface: 88.081
 
 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


MMs02657362
PUBCHEM-ZINC00334411