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ASINEX-ZINC00450825

 MMsINC code: MMs00135287
Type: Neutral
Formula: C13H10F3N3OS
SMILES:   S(CC(=O)Nc1cc(ccc1)C(F)(F)F)c1ncccn1
InChI:   InChI=1/C13H10F3N3OS/c14-13(15,16)9-3-1-4-10(7-9)19-11(20)8-21-12-17-5-2-6-18-12/h1-7H,8H2,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.303 g/mol  logS: -4.96386  SlogP: 3.5377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165711  Sterimol/B1: 2.54739  Sterimol/B2: 2.69856  Sterimol/B3: 3.4465
  Sterimol/B4: 6.07477  Sterimol/L: 16.6111 
 
 Surface and Volume Properties
  Accessible surface: 512.064  Positive charged surface: 262.844  Negative charged surface: 249.219  Volume: 253
  Hydrophobic surface: 304.381  Hydrophilic surface: 207.683
 
 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.