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ENAMINE-ZINC02648631

 MMsINC code: MMs01273829
Type: Neutral
Formula: C15H13BrO3S
SMILES:   Brc1ccc(OCCOC(=O)\C=C\c2sccc2)cc1
InChI:   InChI=1/C15H13BrO3S/c16-12-3-5-13(6-4-12)18-9-10-19-15(17)8-7-14-2-1-11-20-14/h1-8,11H,9-10H2/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.236 g/mol  logS: -5.01421  SlogP: 4.146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029228  Sterimol/B1: 3.0265  Sterimol/B2: 3.43039  Sterimol/B3: 3.45487
  Sterimol/B4: 5.54533  Sterimol/L: 19.5003 
 
 Surface and Volume Properties
  Accessible surface: 576.733  Positive charged surface: 254.295  Negative charged surface: 322.438  Volume: 286.375
  Hydrophobic surface: 530.604  Hydrophilic surface: 46.129
 
 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.