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NCID-ZINC01573542

 MMsINC code: MMs02232960
Type: Neutral
Formula: C11H7BrF3N3OS
SMILES:   Brc1cc(C(F)(F)F)c(NC(=O)Nc2sccn2)cc1
InChI:   InChI=1/C11H7BrF3N3OS/c12-6-1-2-8(7(5-6)11(13,14)15)17-9(19)18-10-16-3-4-20-10/h1-5H,(H2,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.161 g/mol  logS: -4.87036  SlogP: 4.8799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018269  Sterimol/B1: 2.21415  Sterimol/B2: 2.58906  Sterimol/B3: 3.06908
  Sterimol/B4: 6.36743  Sterimol/L: 15.4833 
 
 Surface and Volume Properties
  Accessible surface: 494.192  Positive charged surface: 178.062  Negative charged surface: 316.13  Volume: 247.5
  Hydrophobic surface: 320.589  Hydrophilic surface: 173.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.