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ENAMINE-ZINC06087561

 MMsINC code: MMs01655806
Type: Neutral
Formula: C17H16FN3O3S
SMILES:   s1cc(c2c1N=CN(CC(=O)NCCOC)C2=O)-c1ccc(F)cc1
InChI:   InChI=1/C17H16FN3O3S/c1-24-7-6-19-14(22)8-21-10-20-16-15(17(21)23)13(9-25-16)11-2-4-12(18)5-3-11/h2-5,9-10H,6-8H2,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=56.6873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.397 g/mol  logS: -4.98332  SlogP: 2.4324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617727  Sterimol/B1: 3.32653  Sterimol/B2: 3.82029  Sterimol/B3: 5.13334
  Sterimol/B4: 6.47652  Sterimol/L: 16.4577 
 
 Surface and Volume Properties
  Accessible surface: 599.927  Positive charged surface: 378.366  Negative charged surface: 221.561  Volume: 315.25
  Hydrophobic surface: 492.845  Hydrophilic surface: 107.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.