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ASINEX-ZINC04748573

 MMsINC code: MMs00369223
Type: Neutral
Formula: C14H16ClN5O3S
SMILES:   Clc1cc(NC(=O)CSc2nc(N)cc(n2)N)c(OC)cc1OC
InChI:   InChI=1/C14H16ClN5O3S/c1-22-9-4-10(23-2)8(3-7(9)15)18-13(21)6-24-14-19-11(16)5-12(17)20-14/h3-5H,6H2,1-2H3,(H,18,21)(H4,16,17,19,20)

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Potential Energy
Epot(MMFF94)=53.7366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.833 g/mol  logS: -4.80664  SlogP: 2.0424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115805  Sterimol/B1: 2.35648  Sterimol/B2: 2.50371  Sterimol/B3: 3.32095
  Sterimol/B4: 8.56208  Sterimol/L: 19.4524 
 
 Surface and Volume Properties
  Accessible surface: 616.701  Positive charged surface: 417.948  Negative charged surface: 198.753  Volume: 311.25
  Hydrophobic surface: 352.367  Hydrophilic surface: 264.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.