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ENAMINE-ZINC03505809

 MMsINC code: MMs01479698
Type: Neutral
Formula: C17H18FN3O2S
SMILES:   s1cccc1C(=O)NCC(=O)N1CCN(CC1)c1ccccc1F
InChI:   InChI=1/C17H18FN3O2S/c18-13-4-1-2-5-14(13)20-7-9-21(10-8-20)16(22)12-19-17(23)15-6-3-11-24-15/h1-6,11H,7-10,12H2,(H,19,23)

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Potential Energy
Epot(MMFF94)=129.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.414 g/mol  logS: -3.56983  SlogP: 1.9658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554326  Sterimol/B1: 2.13684  Sterimol/B2: 2.34542  Sterimol/B3: 5.28731
  Sterimol/B4: 5.7411  Sterimol/L: 19.3729 
 
 Surface and Volume Properties
  Accessible surface: 591.656  Positive charged surface: 334.312  Negative charged surface: 257.344  Volume: 313.25
  Hydrophobic surface: 499.998  Hydrophilic surface: 91.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.