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ASINEX-ZINC00918200

 MMsINC code: MMs00219740
Type: Neutral
Formula: C19H14F3N5O4S
SMILES:   S(=O)(=O)(NC)c1ccc(NC(=O)c2nn3c(N=C(C=C3C(F)(F)F)c3occc3)c2)
cc1
InChI:   InChI=1/C19H14F3N5O4S/c1-23-32(29,30)12-6-4-11(5-7-12)24-18(28)14-10-17-25-13(15-3-2-8-31-15)9-16(19(20,21)22)27(17)26-14/h2-10,23H,1H3,(H,24,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.412 g/mol  logS: -5.76539  SlogP: 3.594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167242  Sterimol/B1: 2.41905  Sterimol/B2: 4.34531  Sterimol/B3: 4.36672
  Sterimol/B4: 5.39823  Sterimol/L: 21.4708 
 
 Surface and Volume Properties
  Accessible surface: 694.48  Positive charged surface: 316.83  Negative charged surface: 377.65  Volume: 367
  Hydrophobic surface: 419.713  Hydrophilic surface: 274.767
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.