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CHEMDIV-ZINC01233331

 MMsINC code: MMs00864585
Type: Neutral
Formula: C16H13BrN2O2S
SMILES:   Brc1c2c(nccc2)c(NS(=O)(=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C16H13BrN2O2S/c1-11-4-6-12(7-5-11)22(20,21)19-15-9-8-14(17)13-3-2-10-18-16(13)15/h2-10,19H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.262 g/mol  logS: -5.19957  SlogP: 4.10652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30201  Sterimol/B1: 2.16448  Sterimol/B2: 4.91034  Sterimol/B3: 5.12775
  Sterimol/B4: 7.28156  Sterimol/L: 12.806 
 
 Surface and Volume Properties
  Accessible surface: 535.077  Positive charged surface: 252.802  Negative charged surface: 277.842  Volume: 300.5
  Hydrophobic surface: 444.617  Hydrophilic surface: 90.46
 
 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.