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CHEMBLOCK-ZINC01066856

 MMsINC code: MMs00512718
Type: Neutral
Formula: C13H9BrF3N3OS
SMILES:   Brc1cc(C(F)(F)F)c(NC(=O)CSc2ncccn2)cc1
InChI:   InChI=1/C13H9BrF3N3OS/c14-8-2-3-10(9(6-8)13(15,16)17)20-11(21)7-22-12-18-4-1-5-19-12/h1-6H,7H2,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.199 g/mol  logS: -6.05425  SlogP: 4.3002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136829  Sterimol/B1: 2.3599  Sterimol/B2: 3.0289  Sterimol/B3: 4.06188
  Sterimol/B4: 4.82895  Sterimol/L: 17.8541 
 
 Surface and Volume Properties
  Accessible surface: 545.736  Positive charged surface: 232.153  Negative charged surface: 313.582  Volume: 280.125
  Hydrophobic surface: 358.844  Hydrophilic surface: 186.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.