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PUBCHEM-ZINC04572493

 MMsINC code: MMs03136125
Type: Neutral
Formula: C17H18FN3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1cc(F)ccc1)CC1OCCC1
InChI:   InChI=1/C17H18FN3O3S/c18-13-4-1-3-12(9-13)16(23)21(10-14-5-2-7-24-14)11-15(22)20-17-19-6-8-25-17/h1,3-4,6,8-9,14H,2,5,7,10-11H2,(H,19,20,22)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.413 g/mol  logS: -3.88282  SlogP: 2.5421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10109  Sterimol/B1: 3.78387  Sterimol/B2: 3.95273  Sterimol/B3: 4.44065
  Sterimol/B4: 8.26783  Sterimol/L: 15.2324 
 
 Surface and Volume Properties
  Accessible surface: 591.699  Positive charged surface: 366.106  Negative charged surface: 225.593  Volume: 319.875
  Hydrophobic surface: 499.491  Hydrophilic surface: 92.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.