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CHEMDIV-ZINC02465187

MMsINC code: MMs00877954

Type: Neutral
Formula: C16H13BrN2O2S
SMILES:   Brc1ccc(NS(=O)(=O)c2c3ncccc3ccc2)cc1C
InChI:   InChI=1/C16H13BrN2O2S/c1-11-10-13(7-8-14(11)17)19-22(20,21)15-6-2-4-12-5-3-9-18-16(12)15/h2-10,19H,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.262 g/mol  logS: -4.88612  SlogP: 4.10652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294235  Sterimol/B1: 2.1101  Sterimol/B2: 3.69088  Sterimol/B3: 5.38644
  Sterimol/B4: 7.30345  Sterimol/L: 12.8907 
 
 Surface and Volume Properties
  Accessible surface: 529.608  Positive charged surface: 251.133  Negative charged surface: 273.875  Volume: 298.375
  Hydrophobic surface: 448.817  Hydrophilic surface: 80.791
 
 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.