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PUBCHEM-ZINC00325565

 MMsINC code: MMs02654747
Type: Neutral
Formula: C16H18FN3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1cc(F)ccc1)C(C)C)C
InChI:   InChI=1/C16H18FN3O2S/c1-10(2)20(15(22)12-5-4-6-13(17)7-12)9-14(21)19-16-18-8-11(3)23-16/h4-8,10H,9H2,1-3H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=255.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.403 g/mol  logS: -4.15561  SlogP: 3.07992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660091  Sterimol/B1: 3.41188  Sterimol/B2: 4.04125  Sterimol/B3: 4.29237
  Sterimol/B4: 5.00308  Sterimol/L: 17.9687 
 
 Surface and Volume Properties
  Accessible surface: 560.27  Positive charged surface: 325.046  Negative charged surface: 235.224  Volume: 298
  Hydrophobic surface: 439.405  Hydrophilic surface: 120.865
 
 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.