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MAYBRIDGE-ZINC01026968

 MMsINC code: MMs02148663
Type: Neutral
Formula: C7H7BrO2S
SMILES:   Brc1c(csc1C(OC)=O)C
InChI:   InChI=1/C7H7BrO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h3H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.101 g/mol  logS: -2.82414  SlogP: 2.60562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204619  Sterimol/B1: 2.37606  Sterimol/B2: 2.51251  Sterimol/B3: 4.11713
  Sterimol/B4: 4.60173  Sterimol/L: 11.7845 
 
 Surface and Volume Properties
  Accessible surface: 366.494  Positive charged surface: 175.587  Negative charged surface: 190.907  Volume: 170.875
  Hydrophobic surface: 333.468  Hydrophilic surface: 33.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.