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PUBCHEM-ZINC00325606

 MMsINC code: MMs02654764
Type: Neutral
Formula: C16H18FN3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1cc(F)ccc1)CCC)C
InChI:   InChI=1/C16H18FN3O2S/c1-3-7-20(15(22)12-5-4-6-13(17)8-12)10-14(21)19-16-18-9-11(2)23-16/h4-6,8-9H,3,7,10H2,1-2H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1269 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: 0.0655703  Sterimol/B1: 2.15898  Sterimol/B2: 3.47651  Sterimol/B3: 3.65439
  Sterimol/B4: 10.703  Sterimol/L: 14.837 
 
 Surface and Volume Properties
  Accessible surface: 583.387  Positive charged surface: 341.536  Negative charged surface: 241.85  Volume: 307.125
  Hydrophobic surface: 478.193  Hydrophilic surface: 105.194
 
 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.