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IBS-ZINC02342800

 MMsINC code: MMs01837871
Type: Neutral
Formula: C14H8F3N5S2
SMILES:   s1cccc1-c1nc2sc3c(nc(nc3N)N)c2c(c1)C(F)(F)F
InChI:   InChI=1/C14H8F3N5S2/c15-14(16,17)5-4-6(7-2-1-3-23-7)20-12-8(5)9-10(24-12)11(18)22-13(19)21-9/h1-4H,(H4,18,19,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.379 g/mol  logS: -6.53905  SlogP: 4.4627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00554246  Sterimol/B1: 2.63687  Sterimol/B2: 2.64027  Sterimol/B3: 3.95639
  Sterimol/B4: 6.23023  Sterimol/L: 16.1011 
 
 Surface and Volume Properties
  Accessible surface: 518.559  Positive charged surface: 229.41  Negative charged surface: 284.366  Volume: 279
  Hydrophobic surface: 241.16  Hydrophilic surface: 277.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.