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PUBCHEM-ZINC00325584

 MMsINC code: MMs02654755
Type: Neutral
Formula: C16H16FN3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1ccc(F)cc1)C1CC1)C
InChI:   InChI=1/C16H16FN3O2S/c1-10-8-18-16(23-10)19-14(21)9-20(13-6-7-13)15(22)11-2-4-12(17)5-3-11/h2-5,8,13H,6-7,9H2,1H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.387 g/mol  logS: -4.05357  SlogP: 2.83392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658249  Sterimol/B1: 2.92401  Sterimol/B2: 4.12694  Sterimol/B3: 5.89811
  Sterimol/B4: 6.50672  Sterimol/L: 15.2149 
 
 Surface and Volume Properties
  Accessible surface: 565.203  Positive charged surface: 329.25  Negative charged surface: 235.952  Volume: 296.375
  Hydrophobic surface: 455.659  Hydrophilic surface: 109.544
 
 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.