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PUBCHEM-ZINC03604983

 MMsINC code: MMs03020179
Type: Neutral
Formula: C13H11BrO3S
SMILES:   Brc1cccc(OC(=O)c2sccc2)c1OCC
InChI:   InChI=1/C13H11BrO3S/c1-2-16-12-9(14)5-3-6-10(12)17-13(15)11-7-4-8-18-11/h3-8H,2H2,1H3

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Potential Energy
Epot(MMFF94)=66.7663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.198 g/mol  logS: -4.77359  SlogP: 4.1285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884388  Sterimol/B1: 2.26567  Sterimol/B2: 3.54924  Sterimol/B3: 3.70344
  Sterimol/B4: 8.22547  Sterimol/L: 13.4583 
 
 Surface and Volume Properties
  Accessible surface: 494.74  Positive charged surface: 215.35  Negative charged surface: 279.389  Volume: 258.875
  Hydrophobic surface: 436.691  Hydrophilic surface: 58.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.