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PUBCHEM-ZINC00657413

 MMsINC code: MMs02721848
Type: Neutral
Formula: C15H15BrN2O3S
SMILES:   Brc1cc(ccc1NS(=O)(=O)c1ccc(NC(=O)C)cc1)C
InChI:   InChI=1/C15H15BrN2O3S/c1-10-3-8-15(14(16)9-10)18-22(20,21)13-6-4-12(5-7-13)17-11(2)19/h3-9,18H,1-2H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.266 g/mol  logS: -4.82048  SlogP: 3.51672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109794  Sterimol/B1: 2.04529  Sterimol/B2: 3.95762  Sterimol/B3: 5.1849
  Sterimol/B4: 8.61108  Sterimol/L: 15.4081 
 
 Surface and Volume Properties
  Accessible surface: 558.74  Positive charged surface: 265.881  Negative charged surface: 292.859  Volume: 302.625
  Hydrophobic surface: 431.967  Hydrophilic surface: 126.773
 
 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.