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ENAMINE-ZINC02624636

 MMsINC code: MMs01257822
Type: Neutral
Formula: C17H16FN3OS2
SMILES:   s1c2ncnc(SCC(=O)NCc3ccc(F)cc3)c2cc1CC
InChI:   InChI=1/C17H16FN3OS2/c1-2-13-7-14-16(20-10-21-17(14)24-13)23-9-15(22)19-8-11-3-5-12(18)6-4-11/h3-7,10H,2,8-9H2,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=46.0343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.465 g/mol  logS: -6.63594  SlogP: 4.06767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322949  Sterimol/B1: 2.24006  Sterimol/B2: 3.01793  Sterimol/B3: 4.41497
  Sterimol/B4: 7.3373  Sterimol/L: 19.9188 
 
 Surface and Volume Properties
  Accessible surface: 626.517  Positive charged surface: 364.676  Negative charged surface: 256.381  Volume: 321.875
  Hydrophobic surface: 449.123  Hydrophilic surface: 177.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.