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ASINEX-ZINC00860703

 MMsINC code: MMs00196955
Type: Neutral
Formula: C15H11BrN2O2S
SMILES:   Brc1ccc(nc1)NS(=O)(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C15H11BrN2O2S/c16-13-6-8-15(17-10-13)18-21(19,20)14-7-5-11-3-1-2-4-12(11)9-14/h1-10H,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.235 g/mol  logS: -5.06811  SlogP: 3.7981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125933  Sterimol/B1: 3.01342  Sterimol/B2: 4.29941  Sterimol/B3: 4.96421
  Sterimol/B4: 6.32617  Sterimol/L: 14.0047 
 
 Surface and Volume Properties
  Accessible surface: 520.684  Positive charged surface: 211.228  Negative charged surface: 298.384  Volume: 283
  Hydrophobic surface: 431.45  Hydrophilic surface: 89.234
 
 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.