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CHEMBRIDGE-ZINC04821339

 MMsINC code: MMs00793533
Type: Neutral
Formula: C14H8BrNO2S
SMILES:   Brc1sc(cc1)\C=C(/C#N)\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C14H8BrNO2S/c15-13-6-5-12(19-13)7-11(8-16)9-1-3-10(4-2-9)14(17)18/h1-7H,(H,17,18)/b11-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.193 g/mol  logS: -5.19684  SlogP: 4.27298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127526  Sterimol/B1: 2.43168  Sterimol/B2: 4.63401  Sterimol/B3: 5.92488
  Sterimol/B4: 7.00207  Sterimol/L: 12.7066 
 
 Surface and Volume Properties
  Accessible surface: 492.736  Positive charged surface: 203.051  Negative charged surface: 289.685  Volume: 257.5
  Hydrophobic surface: 324.411  Hydrophilic surface: 168.325
 
 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


MMs00793534
CHEMBRIDGE-ZINC04821339