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MAYBRIDGE-ZINC01039846

 MMsINC code: MMs02153432
Type: Neutral
Formula: C16H8F3N3O2S
SMILES:   S(C(=O)c1oc(cc1)C#Cc1ccccc1)c1nc([nH]n1)C(F)(F)F
InChI:   InChI=1/C16H8F3N3O2S/c17-16(18,19)14-20-15(22-21-14)25-13(23)12-9-8-11(24-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.319 g/mol  logS: -7.22429  SlogP: 4.06031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00255968  Sterimol/B1: 2.42906  Sterimol/B2: 2.76989  Sterimol/B3: 3.3863
  Sterimol/B4: 6.55959  Sterimol/L: 20.3228 
 
 Surface and Volume Properties
  Accessible surface: 601.776  Positive charged surface: 234.864  Negative charged surface: 366.912  Volume: 290.25
  Hydrophobic surface: 384.207  Hydrophilic surface: 217.569
 
 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.