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CHEMDIV-ZINC00229729

 MMsINC code: MMs00844737
Type: Neutral
Formula: C10H7BrO3S
SMILES:   Brc1c2cc(OC)ccc2sc1C(O)=O
InChI:   InChI=1/C10H7BrO3S/c1-14-5-2-3-7-6(4-5)8(11)9(15-7)10(12)13/h2-4H,1H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.133 g/mol  logS: -4.1484  SlogP: 3.3706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00681327  Sterimol/B1: 2.37467  Sterimol/B2: 2.37543  Sterimol/B3: 4.44192
  Sterimol/B4: 4.6621  Sterimol/L: 13.9702 
 
 Surface and Volume Properties
  Accessible surface: 416.773  Positive charged surface: 194.953  Negative charged surface: 216.285  Volume: 208
  Hydrophobic surface: 318.358  Hydrophilic surface: 98.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00844738
CHEMDIV-ZINC00229729