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PUBCHEM-ZINC05263544

 MMsINC code: MMs03229011
Type: Neutral
Formula: C11H7BrO2S
SMILES:   Brc1cc(sc1)\C=C\C(=O)c1occc1
InChI:   InChI=1/C11H7BrO2S/c12-8-6-9(15-7-8)3-4-10(13)11-2-1-5-14-11/h1-7H/b4-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.145 g/mol  logS: -4.61214  SlogP: 3.9997  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.12572e-07  Sterimol/B1: 2.17828  Sterimol/B2: 2.19172  Sterimol/B3: 3.63016
  Sterimol/B4: 4.18667  Sterimol/L: 15.8818 
 
 Surface and Volume Properties
  Accessible surface: 447.326  Positive charged surface: 139.852  Negative charged surface: 307.474  Volume: 216.375
  Hydrophobic surface: 403.878  Hydrophilic surface: 43.448
 
 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.