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PUBCHEM-ZINC06535615

 MMsINC code: MMs03786651
Type: Neutral
Formula: C16H14F3N3O2S
SMILES:   s1ccnc1CC1N(C(=O)NCc2ccc(cc2)C(F)(F)F)C(=O)C1
InChI:   InChI=1/C16H14F3N3O2S/c17-16(18,19)11-3-1-10(2-4-11)9-21-15(24)22-12(8-14(22)23)7-13-20-5-6-25-13/h1-6,12H,7-9H2,(H,21,24)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.367 g/mol  logS: -3.27168  SlogP: 3.79297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684333  Sterimol/B1: 2.69302  Sterimol/B2: 4.71265  Sterimol/B3: 4.7728
  Sterimol/B4: 6.00577  Sterimol/L: 16.1986 
 
 Surface and Volume Properties
  Accessible surface: 573.414  Positive charged surface: 245.607  Negative charged surface: 274.346  Volume: 301.875
  Hydrophobic surface: 387.705  Hydrophilic surface: 185.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.