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PUBCHEM-ZINC06174192

 MMsINC code: MMs03580339
Type: Neutral
Formula: C17H13F3N4S
SMILES:   S=C1NN=C(N1\N=C\c1ccccc1C(F)(F)F)c1cc(ccc1)C
InChI:   InChI=1/C17H13F3N4S/c1-11-5-4-7-12(9-11)15-22-23-16(25)24(15)21-10-13-6-2-3-8-14(13)17(18,19)20/h2-10H,1H3,(H,23,25)/b21-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.379 g/mol  logS: -6.60008  SlogP: 4.21112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112764  Sterimol/B1: 3.03494  Sterimol/B2: 4.01027  Sterimol/B3: 4.10642
  Sterimol/B4: 8.68339  Sterimol/L: 14.151 
 
 Surface and Volume Properties
  Accessible surface: 548.141  Positive charged surface: 257.225  Negative charged surface: 290.916  Volume: 306.125
  Hydrophobic surface: 343.415  Hydrophilic surface: 204.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.