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IFLAB-ZINC04078144

 MMsINC code: MMs02013579
Type: Neutral
Formula: C14H10FN5O2S3
SMILES:   s1c(nnc1SCC(=O)Nc1sccn1)NC(=O)c1ccc(F)cc1
InChI:   InChI=1/C14H10FN5O2S3/c15-9-3-1-8(2-4-9)11(22)18-13-19-20-14(25-13)24-7-10(21)17-12-16-5-6-23-12/h1-6H,7H2,(H,16,17,21)(H,18,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.463 g/mol  logS: -6.679  SlogP: 3.1168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00122632  Sterimol/B1: 2.37477  Sterimol/B2: 2.37534  Sterimol/B3: 2.42467
  Sterimol/B4: 5.96046  Sterimol/L: 22.6621 
 
 Surface and Volume Properties
  Accessible surface: 604.951  Positive charged surface: 280.435  Negative charged surface: 324.516  Volume: 315.5
  Hydrophobic surface: 406.431  Hydrophilic surface: 198.52
 
 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.