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PUBCHEM-ZINC06186255

 MMsINC code: MMs03587353
Type: Neutral
Formula: C14H12BrFN2O3S
SMILES:   Brc1ccc(NS(=O)(=O)c2ccc(NC(=O)C)cc2)cc1F
InChI:   InChI=1/C14H12BrFN2O3S/c1-9(19)17-10-2-5-12(6-3-10)22(20,21)18-11-4-7-13(15)14(16)8-11/h2-8,18H,1H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.229 g/mol  logS: -4.64154  SlogP: 3.3474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132466  Sterimol/B1: 3.96234  Sterimol/B2: 4.01904  Sterimol/B3: 5.14252
  Sterimol/B4: 6.7045  Sterimol/L: 14.0988 
 
 Surface and Volume Properties
  Accessible surface: 548.355  Positive charged surface: 235.642  Negative charged surface: 312.713  Volume: 289
  Hydrophobic surface: 415.753  Hydrophilic surface: 132.602
 
 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.