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ENAMINE-ZINC02369060

 MMsINC code: MMs01250388
Type: Neutral
Formula: C16H13F2N3OS2
SMILES:   s1c2ncnc(SCC(=O)Nc3ccc(F)cc3F)c2c(C)c1C
InChI:   InChI=1/C16H13F2N3OS2/c1-8-9(2)24-16-14(8)15(19-7-20-16)23-6-13(22)21-12-4-3-10(17)5-11(12)18/h3-5,7H,6H2,1-2H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.428 g/mol  logS: -6.94558  SlogP: 4.31714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151086  Sterimol/B1: 2.44846  Sterimol/B2: 2.63176  Sterimol/B3: 2.84655
  Sterimol/B4: 7.72183  Sterimol/L: 17.8475 
 
 Surface and Volume Properties
  Accessible surface: 576.38  Positive charged surface: 306.286  Negative charged surface: 265.356  Volume: 305
  Hydrophobic surface: 446.952  Hydrophilic surface: 129.428
 
 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.