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ASINEX-ZINC04538917

 MMsINC code: MMs00350367
Type: Neutral
Formula: C11H7BrO2S
SMILES:   Brc1oc(cc1)\C=C\C(=O)c1sccc1
InChI:   InChI=1/C11H7BrO2S/c12-11-6-4-8(14-11)3-5-9(13)10-2-1-7-15-10/h1-7H/b5-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.145 g/mol  logS: -4.9234  SlogP: 3.9997  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.83414e-07  Sterimol/B1: 2.18472  Sterimol/B2: 2.18528  Sterimol/B3: 4.12424
  Sterimol/B4: 5.0307  Sterimol/L: 14.4264 
 
 Surface and Volume Properties
  Accessible surface: 453.52  Positive charged surface: 146.755  Negative charged surface: 306.765  Volume: 216.625
  Hydrophobic surface: 411.905  Hydrophilic surface: 41.615
 
 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.