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ENAMINE-ZINC02640515

 MMsINC code: MMs01268751
Type: Neutral
Formula: C18H18FN3OS
SMILES:   S(CCOc1ccc(cc1)C)c1nnc(n1C)-c1ccc(F)cc1
InChI:   InChI=1/C18H18FN3OS/c1-13-3-9-16(10-4-13)23-11-12-24-18-21-20-17(22(18)2)14-5-7-15(19)8-6-14/h3-10H,11-12H2,1-2H3

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Potential Energy
Epot(MMFF94)=72.2065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.426 g/mol  logS: -6.79981  SlogP: 4.45992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00580602  Sterimol/B1: 2.40321  Sterimol/B2: 2.50727  Sterimol/B3: 3.63046
  Sterimol/B4: 4.52459  Sterimol/L: 21.7817 
 
 Surface and Volume Properties
  Accessible surface: 619.022  Positive charged surface: 356.311  Negative charged surface: 262.711  Volume: 321.625
  Hydrophobic surface: 539.175  Hydrophilic surface: 79.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.