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PUBCHEM-ZINC00803829

MMsINC code: MMs02738522

Type: Neutral
Formula: C12H11F3N4S
SMILES:   S(Cc1cc(ccc1)C(F)(F)F)c1nc(N)cc(n1)N
InChI:   InChI=1/C12H11F3N4S/c13-12(14,15)8-3-1-2-7(4-8)6-20-11-18-9(16)5-10(17)19-11/h1-5H,6H2,(H4,16,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=12.5441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.308 g/mol  logS: -4.79961  SlogP: 3.53  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940483  Sterimol/B1: 2.4547  Sterimol/B2: 3.88219  Sterimol/B3: 4.72053
  Sterimol/B4: 6.13608  Sterimol/L: 15.2838 
 
 Surface and Volume Properties
  Accessible surface: 505.309  Positive charged surface: 253.46  Negative charged surface: 251.849  Volume: 243.5
  Hydrophobic surface: 182.866  Hydrophilic surface: 322.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.