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ENAMINE-ZINC00948486

 MMsINC code: MMs01236513
Type: Neutral
Formula: C17H11F3N4OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)Nc1ccccc1C(F)(F)F)cccc2
InChI:   InChI=1/C17H11F3N4OS2/c18-17(19,20)10-5-1-2-6-11(10)21-14(25)9-26-15-22-23-16-24(15)12-7-3-4-8-13(12)27-16/h1-8H,9H2,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.428 g/mol  logS: -7.58316  SlogP: 4.793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129541  Sterimol/B1: 2.54853  Sterimol/B2: 2.96257  Sterimol/B3: 3.39459
  Sterimol/B4: 7.07701  Sterimol/L: 18.1625 
 
 Surface and Volume Properties
  Accessible surface: 598.976  Positive charged surface: 232.847  Negative charged surface: 366.129  Volume: 323.625
  Hydrophobic surface: 385.483  Hydrophilic surface: 213.493
 
 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.