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ASINEX-ZINC00778332

 MMsINC code: MMs00158067
Type: Neutral
Formula: C14H13BrN2O3S
SMILES:   Brc1ccc(NC(=O)NS(=O)(=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C14H13BrN2O3S/c1-10-2-8-13(9-3-10)21(19,20)17-14(18)16-12-6-4-11(15)5-7-12/h2-9H,1H3,(H2,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.7795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.239 g/mol  logS: -5.03945  SlogP: 3.26792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12401  Sterimol/B1: 2.77475  Sterimol/B2: 3.43432  Sterimol/B3: 4.40734
  Sterimol/B4: 7.90718  Sterimol/L: 15.071 
 
 Surface and Volume Properties
  Accessible surface: 548.398  Positive charged surface: 243.169  Negative charged surface: 305.229  Volume: 285.75
  Hydrophobic surface: 431.403  Hydrophilic surface: 116.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.