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ASINEX-ZINC00848269

 MMsINC code: MMs00191107
Type: Neutral
Formula: C18H13F3N2OS
SMILES:   s1c(cnc1NC(=O)c1ccccc1)Cc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C18H13F3N2OS/c19-18(20,21)14-8-4-5-12(9-14)10-15-11-22-17(25-15)23-16(24)13-6-2-1-3-7-13/h1-9,11H,10H2,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.375 g/mol  logS: -5.83864  SlogP: 5.31647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688811  Sterimol/B1: 3.06407  Sterimol/B2: 4.27834  Sterimol/B3: 4.40746
  Sterimol/B4: 5.0219  Sterimol/L: 17.715 
 
 Surface and Volume Properties
  Accessible surface: 587.414  Positive charged surface: 267.133  Negative charged surface: 320.281  Volume: 310.375
  Hydrophobic surface: 423.192  Hydrophilic surface: 164.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.