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ASINEX-ZINC03878156

 MMsINC code: MMs00291256
Type: Neutral
Formula: C15H11BrN2O2S
SMILES:   Brc1ccc(N2C(=O)C(SC2=O)Nc2ccccc2)cc1
InChI:   InChI=1/C15H11BrN2O2S/c16-10-6-8-12(9-7-10)18-14(19)13(21-15(18)20)17-11-4-2-1-3-5-11/h1-9,13,17H/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1056 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: 0.0537594  Sterimol/B1: 3.49895  Sterimol/B2: 3.77509  Sterimol/B3: 3.91017
  Sterimol/B4: 4.38652  Sterimol/L: 17.2659 
 
 Surface and Volume Properties
  Accessible surface: 535.049  Positive charged surface: 223.564  Negative charged surface: 311.485  Volume: 284.5
  Hydrophobic surface: 412.231  Hydrophilic surface: 122.818
 
 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.