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CHEMBLOCK-ZINC01428383

MMsINC code: MMs00522310

Type: Neutral
Formula: C12H9BrOS
SMILES:   Brc1sc(cc1)C(=O)c1ccc(cc1)C
InChI:   InChI=1/C12H9BrOS/c1-8-2-4-9(5-3-8)12(14)10-6-7-11(13)15-10/h2-7H,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.8918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.173 g/mol  logS: -5.13993  SlogP: 4.05002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204109  Sterimol/B1: 2.60079  Sterimol/B2: 2.8722  Sterimol/B3: 4.32722
  Sterimol/B4: 5.07823  Sterimol/L: 13.4397 
 
 Surface and Volume Properties
  Accessible surface: 443.835  Positive charged surface: 170.667  Negative charged surface: 273.168  Volume: 222.125
  Hydrophobic surface: 407.385  Hydrophilic surface: 36.45
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.