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IFLAB-ZINC01394980

 MMsINC code: MMs01984330
Type: Neutral
Formula: C12H10F3N3OS2
SMILES:   s1c(nnc1SCc1cc(ccc1)C(F)(F)F)NC(=O)C
InChI:   InChI=1/C12H10F3N3OS2/c1-7(19)16-10-17-18-11(21-10)20-6-8-3-2-4-9(5-8)12(13,14)15/h2-5H,6H2,1H3,(H,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.358 g/mol  logS: -5.98013  SlogP: 4.3855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263517  Sterimol/B1: 2.92623  Sterimol/B2: 3.82584  Sterimol/B3: 4.48361
  Sterimol/B4: 4.55523  Sterimol/L: 17.8836 
 
 Surface and Volume Properties
  Accessible surface: 536.029  Positive charged surface: 214.395  Negative charged surface: 321.634  Volume: 262
  Hydrophobic surface: 284.312  Hydrophilic surface: 251.717
 
 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.