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ENAMINE-ZINC02644782

 MMsINC code: MMs01271335
Type: Neutral
Formula: C15H13F3N2OS
SMILES:   S=C(Nc1ccccc1CO)Nc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C15H13F3N2OS/c16-15(17,18)11-5-3-6-12(8-11)19-14(22)20-13-7-2-1-4-10(13)9-21/h1-8,21H,9H2,(H2,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.342 g/mol  logS: -5.29626  SlogP: 4.5845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776726  Sterimol/B1: 3.14121  Sterimol/B2: 3.47976  Sterimol/B3: 4.55327
  Sterimol/B4: 6.23479  Sterimol/L: 15.6008 
 
 Surface and Volume Properties
  Accessible surface: 526.591  Positive charged surface: 251.311  Negative charged surface: 275.279  Volume: 274.625
  Hydrophobic surface: 296.126  Hydrophilic surface: 230.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.