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ASINEX-ZINC04193929

 MMsINC code: MMs00316977
Type: Neutral
Formula: C17H11BrO2S
SMILES:   Brc1ccccc1-c1oc(cc1)\C=C\C(=O)c1sccc1
InChI:   InChI=1/C17H11BrO2S/c18-14-5-2-1-4-13(14)16-10-8-12(20-16)7-9-15(19)17-6-3-11-21-17/h1-11H/b9-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.243 g/mol  logS: -7.00732  SlogP: 5.6667  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0280411  Sterimol/B1: 2.17524  Sterimol/B2: 4.09121  Sterimol/B3: 5.17465
  Sterimol/B4: 6.26912  Sterimol/L: 16.3575 
 
 Surface and Volume Properties
  Accessible surface: 551.276  Positive charged surface: 219.223  Negative charged surface: 332.053  Volume: 294
  Hydrophobic surface: 512.36  Hydrophilic surface: 38.916
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.