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ENAMINE-ZINC05938408

 MMsINC code: MMs01647453
Type: Neutral
Formula: C17H14ClFN4OS
SMILES:   Clc1n(nc(C)c1\C=C\C(=O)Nc1sc(cn1)C)-c1ccc(F)cc1
InChI:   InChI=1/C17H14ClFN4OS/c1-10-9-20-17(25-10)21-15(24)8-7-14-11(2)22-23(16(14)18)13-5-3-12(19)4-6-13/h3-9H,1-2H3,(H,20,21,24)/b8-7+

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Potential Energy
Epot(MMFF94)=80.3951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.843 g/mol  logS: -5.45328  SlogP: 4.39004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025913  Sterimol/B1: 2.95735  Sterimol/B2: 3.3968  Sterimol/B3: 3.44432
  Sterimol/B4: 6.85746  Sterimol/L: 19.7724 
 
 Surface and Volume Properties
  Accessible surface: 627.607  Positive charged surface: 314.342  Negative charged surface: 313.265  Volume: 323.375
  Hydrophobic surface: 544.01  Hydrophilic surface: 83.597
 
 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.