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CHEMDIV-ZINC05050662

 MMsINC code: MMs00983398
Type: Neutral
Formula: C19H14BrNO2S
SMILES:   Brc1ccc(N(C(=O)c2sc-3c(c2)COc2c-3cccc2)C)cc1
InChI:   InChI=1/C19H14BrNO2S/c1-21(14-8-6-13(20)7-9-14)19(22)17-10-12-11-23-16-5-3-2-4-15(16)18(12)24-17/h2-10H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.296 g/mol  logS: -6.7139  SlogP: 5.613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103652  Sterimol/B1: 2.14408  Sterimol/B2: 2.91074  Sterimol/B3: 3.00834
  Sterimol/B4: 6.37936  Sterimol/L: 19.3651 
 
 Surface and Volume Properties
  Accessible surface: 576.015  Positive charged surface: 280.545  Negative charged surface: 295.47  Volume: 326.625
  Hydrophobic surface: 526.146  Hydrophilic surface: 49.869
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.