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IFLAB-ZINC04323098

 MMsINC code: MMs02041215
Type: Neutral
Formula: C17H20FN3O3S2
SMILES:   s1cccc1C(=O)NCCS(=O)(=O)N1CCN(CC1)c1ccccc1F
InChI:   InChI=1/C17H20FN3O3S2/c18-14-4-1-2-5-15(14)20-8-10-21(11-9-20)26(23,24)13-7-19-17(22)16-6-3-12-25-16/h1-6,12H,7-11,13H2,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.495 g/mol  logS: -3.38729  SlogP: 1.769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041969  Sterimol/B1: 2.49918  Sterimol/B2: 3.55152  Sterimol/B3: 3.61307
  Sterimol/B4: 8.398  Sterimol/L: 18.9022 
 
 Surface and Volume Properties
  Accessible surface: 636.409  Positive charged surface: 344.368  Negative charged surface: 292.042  Volume: 345.625
  Hydrophobic surface: 522.438  Hydrophilic surface: 113.971
 
 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.