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CHEMBLOCK-ZINC01430453

 MMsINC code: MMs00523493
Type: Neutral
Formula: C13H8F3N3OS
SMILES:   s1cccc1C(=O)Nc1c2nc([nH]c2ccc1)C(F)(F)F
InChI:   InChI=1/C13H8F3N3OS/c14-13(15,16)12-18-8-4-1-3-7(10(8)19-12)17-11(20)9-5-2-6-21-9/h1-6H,(H,17,20)(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.287 g/mol  logS: -4.46961  SlogP: 4.207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164031  Sterimol/B1: 2.56224  Sterimol/B2: 2.5919  Sterimol/B3: 2.87871
  Sterimol/B4: 7.9897  Sterimol/L: 14.5236 
 
 Surface and Volume Properties
  Accessible surface: 492.509  Positive charged surface: 187.437  Negative charged surface: 305.072  Volume: 242.5
  Hydrophobic surface: 302.937  Hydrophilic surface: 189.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.