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PUBCHEM-ZINC03749150

 MMsINC code: MMs03069567
Type: Neutral
Formula: C13H9BrN2O2S
SMILES:   Brc1ccc(cc1C)C=1n2cc(nc2SC=1)C(O)=O
InChI:   InChI=1/C13H9BrN2O2S/c1-7-4-8(2-3-9(7)14)11-6-19-13-15-10(12(17)18)5-16(11)13/h2-6H,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=72.0989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.197 g/mol  logS: -4.53858  SlogP: 3.42191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111492  Sterimol/B1: 2.36207  Sterimol/B2: 4.45975  Sterimol/B3: 5.13081
  Sterimol/B4: 5.50582  Sterimol/L: 14.4993 
 
 Surface and Volume Properties
  Accessible surface: 498.717  Positive charged surface: 203.048  Negative charged surface: 295.669  Volume: 258.375
  Hydrophobic surface: 349.724  Hydrophilic surface: 148.993
 
 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


MMs03069568
PUBCHEM-ZINC03749150