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CHEMDIV-ZINC01514090

 MMsINC code: MMs00867176
Type: Neutral
Formula: C20H15BrClNO3S
SMILES:   Brc1cc(C(=O)c2ccc(Cl)cc2)c(NS(=O)(=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C20H15BrClNO3S/c1-13-2-9-17(10-3-13)27(25,26)23-19-11-6-15(21)12-18(19)20(24)14-4-7-16(22)8-5-14/h2-12,23H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.767 g/mol  logS: -7.41813  SlogP: 5.44272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150433  Sterimol/B1: 3.11296  Sterimol/B2: 3.40217  Sterimol/B3: 6.10341
  Sterimol/B4: 8.1948  Sterimol/L: 17.1431 
 
 Surface and Volume Properties
  Accessible surface: 644.674  Positive charged surface: 240.416  Negative charged surface: 404.258  Volume: 369.625
  Hydrophobic surface: 550.546  Hydrophilic surface: 94.128
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.