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PUBCHEM-ZINC03696443

 MMsINC code: MMs03046353
Type: Neutral
Formula: C17H14F3N3S
SMILES:   s1cc(cc1-c1nn(c2NCCc12)-c1cc(ccc1)C(F)(F)F)C
InChI:   InChI=1/C17H14F3N3S/c1-10-7-14(24-9-10)15-13-5-6-21-16(13)23(22-15)12-4-2-3-11(8-12)17(18,19)20/h2-4,7-9,21H,5-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.38 g/mol  logS: -5.06513  SlogP: 5.20749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583708  Sterimol/B1: 2.5986  Sterimol/B2: 2.89497  Sterimol/B3: 4.48581
  Sterimol/B4: 8.93118  Sterimol/L: 15.1812 
 
 Surface and Volume Properties
  Accessible surface: 567.451  Positive charged surface: 278.39  Negative charged surface: 289.061  Volume: 300.625
  Hydrophobic surface: 415.148  Hydrophilic surface: 152.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.