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ENAMINE-ZINC03328671

 MMsINC code: MMs01375195
Type: Neutral
Formula: C17H13F3N2OS2
SMILES:   s1c2cc(NC(=O)Cc3cc(ccc3)C(F)(F)F)ccc2nc1SC
InChI:   InChI=1/C17H13F3N2OS2/c1-24-16-22-13-6-5-12(9-14(13)25-16)21-15(23)8-10-3-2-4-11(7-10)17(18,19)20/h2-7,9H,8H2,1H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.43 g/mol  logS: -6.78114  SlogP: 5.52967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750818  Sterimol/B1: 3.0698  Sterimol/B2: 3.88611  Sterimol/B3: 4.49796
  Sterimol/B4: 5.89905  Sterimol/L: 18.0215 
 
 Surface and Volume Properties
  Accessible surface: 605.544  Positive charged surface: 265.202  Negative charged surface: 340.342  Volume: 314.5
  Hydrophobic surface: 399.241  Hydrophilic surface: 206.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.