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ASINEX-ZINC00852574

 MMsINC code: MMs00193224
Type: Neutral
Formula: C12H8F3N3O2S
SMILES:   s1ccnc1NC(=O)c1cc(NC(=O)C(F)(F)F)ccc1
InChI:   InChI=1/C12H8F3N3O2S/c13-12(14,15)10(20)17-8-3-1-2-7(6-8)9(19)18-11-16-4-5-21-11/h1-6H,(H,17,20)(H,16,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.275 g/mol  logS: -4.11132  SlogP: 3.3161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105345  Sterimol/B1: 2.56072  Sterimol/B2: 2.59916  Sterimol/B3: 2.87626
  Sterimol/B4: 7.44222  Sterimol/L: 15.9781 
 
 Surface and Volume Properties
  Accessible surface: 490.371  Positive charged surface: 206.376  Negative charged surface: 283.995  Volume: 240.375
  Hydrophobic surface: 263.808  Hydrophilic surface: 226.563
 
 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.