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MAYBRIDGE-ZINC00079016

 MMsINC code: MMs02128599
Type: Neutral
Formula: C12H6F3N3OS
SMILES:   SC=1NC(=O)C(C#N)=C(N=1)c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C12H6F3N3OS/c13-12(14,15)7-3-1-6(2-4-7)9-8(5-16)10(19)18-11(20)17-9/h1-4H,(H2,17,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.26 g/mol  logS: -5.22123  SlogP: 2.66718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522754  Sterimol/B1: 2.09995  Sterimol/B2: 3.47397  Sterimol/B3: 3.6523
  Sterimol/B4: 6.36958  Sterimol/L: 12.8729 
 
 Surface and Volume Properties
  Accessible surface: 461.452  Positive charged surface: 168.356  Negative charged surface: 293.096  Volume: 228.375
  Hydrophobic surface: 148.957  Hydrophilic surface: 312.495
 
 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.