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CHEMBLOCK-ZINC00081537

 MMsINC code: MMs00494768
Type: Neutral
Formula: C13H12FN5O2S
SMILES:   S(=O)(=O)(Nc1cc(F)ccc1)c1nc2n(n1)C(=CC(=N2)C)C
InChI:   InChI=1/C13H12FN5O2S/c1-8-6-9(2)19-12(15-8)16-13(17-19)22(20,21)18-11-5-3-4-10(14)7-11/h3-7,18H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.336 g/mol  logS: -4.22826  SlogP: 2.1848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167176  Sterimol/B1: 2.36984  Sterimol/B2: 4.07141  Sterimol/B3: 4.94294
  Sterimol/B4: 7.14286  Sterimol/L: 12.252 
 
 Surface and Volume Properties
  Accessible surface: 525.245  Positive charged surface: 267.46  Negative charged surface: 257.785  Volume: 264.75
  Hydrophobic surface: 374.955  Hydrophilic surface: 150.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.