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ENAMINE-ZINC03390766

 MMsINC code: MMs01413338
Type: Neutral
Formula: C16H17F2N3O3S3
SMILES:   s1cccc1S(=O)(=O)N1CCN(CC1)C(=S)Nc1ccc(OC(F)F)cc1
InChI:   InChI=1/C16H17F2N3O3S3/c17-15(18)24-13-5-3-12(4-6-13)19-16(25)20-7-9-21(10-8-20)27(22,23)14-2-1-11-26-14/h1-6,11,15H,7-10H2,(H,19,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.524 g/mol  logS: -4.73178  SlogP: 3.4727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109329  Sterimol/B1: 2.55639  Sterimol/B2: 3.8051  Sterimol/B3: 5.33852
  Sterimol/B4: 7.53142  Sterimol/L: 18.3888 
 
 Surface and Volume Properties
  Accessible surface: 622.021  Positive charged surface: 297.297  Negative charged surface: 324.724  Volume: 347
  Hydrophobic surface: 400.017  Hydrophilic surface: 222.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.