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CHEMBLOCK-ZINC00978347

 MMsINC code: MMs00510049
Type: Neutral
Formula: C15H13F6N3OS
SMILES:   s1c(cnc1NC(NC(=O)c1ccc(cc1)C)(C(F)(F)F)C(F)(F)F)C
InChI:   InChI=1/C15H13F6N3OS/c1-8-3-5-10(6-4-8)11(25)23-13(14(16,17)18,15(19,20)21)24-12-22-7-9(2)26-12/h3-7H,1-2H3,(H,22,24)(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.343 g/mol  logS: -5.60243  SlogP: 5.26254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456226  Sterimol/B1: 3.13063  Sterimol/B2: 3.62773  Sterimol/B3: 4.26293
  Sterimol/B4: 5.45485  Sterimol/L: 17.633 
 
 Surface and Volume Properties
  Accessible surface: 564.385  Positive charged surface: 245.397  Negative charged surface: 318.988  Volume: 300.125
  Hydrophobic surface: 388.902  Hydrophilic surface: 175.483
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.