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ASINEX-ZINC01203616

 MMsINC code: MMs00230999
Type: Neutral
Formula: C15H11BrN2O2S
SMILES:   Brc1ccc(NC2SC(=O)N(C2=O)c2ccccc2)cc1
InChI:   InChI=1/C15H11BrN2O2S/c16-10-6-8-11(9-7-10)17-13-14(19)18(15(20)21-13)12-4-2-1-3-5-12/h1-9,13,17H/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.235 g/mol  logS: -5.62689  SlogP: 4.0871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536687  Sterimol/B1: 3.446  Sterimol/B2: 3.9253  Sterimol/B3: 3.93252
  Sterimol/B4: 4.22586  Sterimol/L: 17.2858 
 
 Surface and Volume Properties
  Accessible surface: 534.466  Positive charged surface: 219.076  Negative charged surface: 315.39  Volume: 284
  Hydrophobic surface: 415.6  Hydrophilic surface: 118.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.