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PUBCHEM-ZINC04490340

 MMsINC code: MMs03125947
Type: Neutral
Formula: C17H18FN3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccccc1F)CC1OCCC1
InChI:   InChI=1/C17H18FN3O3S/c18-14-6-2-1-5-13(14)16(23)21(10-12-4-3-8-24-12)11-15(22)20-17-19-7-9-25-17/h1-2,5-7,9,12H,3-4,8,10-11H2,(H,19,20,22)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1694 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: 0.151894  Sterimol/B1: 2.52377  Sterimol/B2: 2.53503  Sterimol/B3: 5.47127
  Sterimol/B4: 9.23027  Sterimol/L: 14.82 
 
 Surface and Volume Properties
  Accessible surface: 601.261  Positive charged surface: 378.656  Negative charged surface: 222.604  Volume: 321.25
  Hydrophobic surface: 507.97  Hydrophilic surface: 93.291
 
 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.