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IFLAB-ZINC04328292

 MMsINC code: MMs02042035
Type: Neutral
Formula: C15H12FN5O2S3
SMILES:   s1c(nnc1SCC(=O)Nc1scc(n1)C)NC(=O)c1cc(F)ccc1
InChI:   InChI=1/C15H12FN5O2S3/c1-8-6-24-13(17-8)18-11(22)7-25-15-21-20-14(26-15)19-12(23)9-3-2-4-10(16)5-9/h2-6H,7H2,1H3,(H,17,18,22)(H,19,20,23)

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Potential Energy
Epot(MMFF94)=65.9144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.49 g/mol  logS: -6.99239  SlogP: 3.42522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00197091  Sterimol/B1: 2.37833  Sterimol/B2: 2.5122  Sterimol/B3: 2.81441
  Sterimol/B4: 5.85831  Sterimol/L: 23.3283 
 
 Surface and Volume Properties
  Accessible surface: 653.46  Positive charged surface: 302.821  Negative charged surface: 350.639  Volume: 330.875
  Hydrophobic surface: 450.604  Hydrophilic surface: 202.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.