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PUBCHEM-ZINC00325601

 MMsINC code: MMs02654762
Type: Neutral
Formula: C16H18FN3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1ccccc1F)CCC)C
InChI:   InChI=1/C16H18FN3O2S/c1-3-8-20(15(22)12-6-4-5-7-13(12)17)10-14(21)19-16-18-9-11(2)23-16/h4-7,9H,3,8,10H2,1-2H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.403 g/mol  logS: -4.03017  SlogP: 3.08152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11652  Sterimol/B1: 2.31812  Sterimol/B2: 3.8514  Sterimol/B3: 4.06874
  Sterimol/B4: 9.86954  Sterimol/L: 15.4528 
 
 Surface and Volume Properties
  Accessible surface: 586.154  Positive charged surface: 352.503  Negative charged surface: 233.651  Volume: 305
  Hydrophobic surface: 481.98  Hydrophilic surface: 104.174
 
 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.