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ENAMINE-ZINC03217693

 MMsINC code: MMs01311275
Type: Neutral
Formula: C11H7BrO4S
SMILES:   Brc1oc(cc1)C(OCC(=O)c1sccc1)=O
InChI:   InChI=1/C11H7BrO4S/c12-10-4-3-8(16-10)11(14)15-6-7(13)9-2-1-5-17-9/h1-5H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.143 g/mol  logS: -4.82575  SlogP: 3.1433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00414351  Sterimol/B1: 2.37397  Sterimol/B2: 2.37614  Sterimol/B3: 4.21504
  Sterimol/B4: 4.48792  Sterimol/L: 15.6171 
 
 Surface and Volume Properties
  Accessible surface: 486.499  Positive charged surface: 173.236  Negative charged surface: 313.263  Volume: 230.375
  Hydrophobic surface: 395.798  Hydrophilic surface: 90.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.