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IFLAB-ZINC04271812

 MMsINC code: MMs02032917
Type: Neutral
Formula: C15H12FN5O2S2
SMILES:   s1ccnc1NC(=O)CSC1=NC(=O)C=C(N)N1c1ccc(F)cc1
InChI:   InChI=1/C15H12FN5O2S2/c16-9-1-3-10(4-2-9)21-11(17)7-12(22)20-15(21)25-8-13(23)19-14-18-5-6-24-14/h1-7H,8,17H2,(H,18,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.424 g/mol  logS: -5.24121  SlogP: 2.1568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412207  Sterimol/B1: 2.4207  Sterimol/B2: 4.82484  Sterimol/B3: 4.85862
  Sterimol/B4: 7.63859  Sterimol/L: 16.763 
 
 Surface and Volume Properties
  Accessible surface: 590.165  Positive charged surface: 326.193  Negative charged surface: 263.972  Volume: 309.75
  Hydrophobic surface: 376.897  Hydrophilic surface: 213.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.