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IFLAB-ZINC04504044

 MMsINC code: MMs02056021
Type: Neutral
Formula: C17H13F3N4O2S
SMILES:   S(CC(=O)Nc1ccc(cc1)C(F)(F)F)C1=NC(=O)N2C(=N1)C(=CC=C2)C
InChI:   InChI=1/C17H13F3N4O2S/c1-10-3-2-8-24-14(10)22-15(23-16(24)26)27-9-13(25)21-12-6-4-11(5-7-12)17(18,19)20/h2-8H,9H2,1H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.377 g/mol  logS: -5.87108  SlogP: 4.3523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102036  Sterimol/B1: 1.969  Sterimol/B2: 2.5039  Sterimol/B3: 3.03945
  Sterimol/B4: 7.28219  Sterimol/L: 19.8633 
 
 Surface and Volume Properties
  Accessible surface: 614.331  Positive charged surface: 280.458  Negative charged surface: 333.873  Volume: 319
  Hydrophobic surface: 359.709  Hydrophilic surface: 254.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.