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CHEMBRIDGE-ZINC04472048

 MMsINC code: MMs00769793
Type: Neutral
Formula: C19H11BrO2S
SMILES:   Brc1ccc(cc1)-c1oc(cc1)\C=C\1/Sc2c(cccc2)C/1=O
InChI:   InChI=1/C19H11BrO2S/c20-13-7-5-12(6-8-13)16-10-9-14(22-16)11-18-19(21)15-3-1-2-4-17(15)23-18/h1-11H/b18-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.265 g/mol  logS: -7.84073  SlogP: 6.0386  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00501871  Sterimol/B1: 2.20021  Sterimol/B2: 2.8887  Sterimol/B3: 3.87429
  Sterimol/B4: 7.98702  Sterimol/L: 15.9487 
 
 Surface and Volume Properties
  Accessible surface: 570.007  Positive charged surface: 235.908  Negative charged surface: 334.099  Volume: 313.125
  Hydrophobic surface: 508.555  Hydrophilic surface: 61.452
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.