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CHEMBRIDGE-ZINC05017816

 MMsINC code: MMs00827430
Type: Neutral
Formula: C17H13BrO3S
SMILES:   Brc1cc(cc(OCC)c1O)\C=C\1/Sc2c(cccc2)C/1=O
InChI:   InChI=1/C17H13BrO3S/c1-2-21-13-8-10(7-12(18)17(13)20)9-15-16(19)11-5-3-4-6-14(11)22-15/h3-9,20H,2H2,1H3/b15-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.258 g/mol  logS: -5.70962  SlogP: 4.8829  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.01497  Sterimol/B1: 2.4022  Sterimol/B2: 3.05914  Sterimol/B3: 3.12488
  Sterimol/B4: 7.65071  Sterimol/L: 17.0848 
 
 Surface and Volume Properties
  Accessible surface: 563.047  Positive charged surface: 281.915  Negative charged surface: 281.132  Volume: 303.125
  Hydrophobic surface: 432.857  Hydrophilic surface: 130.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.