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ENAMINE-ZINC02657518

 MMsINC code: MMs01279982
Type: Neutral
Formula: C16H13ClFN5OS
SMILES:   Clc1ccc(nc1)NC(=O)CSc1nnc(n1C)-c1ccc(F)cc1
InChI:   InChI=1/C16H13ClFN5OS/c1-23-15(10-2-5-12(18)6-3-10)21-22-16(23)25-9-14(24)20-13-7-4-11(17)8-19-13/h2-8H,9H2,1H3,(H,19,20,24)

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Potential Energy
Epot(MMFF94)=72.0279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.831 g/mol  logS: -6.26501  SlogP: 3.7596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0045972  Sterimol/B1: 2.00834  Sterimol/B2: 2.14004  Sterimol/B3: 2.63705
  Sterimol/B4: 5.95903  Sterimol/L: 21.8398 
 
 Surface and Volume Properties
  Accessible surface: 601.778  Positive charged surface: 316.114  Negative charged surface: 285.664  Volume: 318.375
  Hydrophobic surface: 471.896  Hydrophilic surface: 129.882
 
 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.