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IFLAB-ZINC00427348

 MMsINC code: MMs01978645
Type: Neutral
Formula: C17H14ClN3OS
SMILES:   Clc1ccc(NC(=O)CSc2nccn2-c2ccccc2)cc1
InChI:   InChI=1/C17H14ClN3OS/c18-13-6-8-14(9-7-13)20-16(22)12-23-17-19-10-11-21(17)15-4-2-1-3-5-15/h1-11H,12H2,(H,20,22)

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Potential Energy
Epot(MMFF94)=91.3589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.838 g/mol  logS: -6.06083  SlogP: 4.2565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295109  Sterimol/B1: 2.45754  Sterimol/B2: 3.05583  Sterimol/B3: 3.33991
  Sterimol/B4: 8.45259  Sterimol/L: 17.9152 
 
 Surface and Volume Properties
  Accessible surface: 586.975  Positive charged surface: 308.971  Negative charged surface: 278.004  Volume: 309.625
  Hydrophobic surface: 491.281  Hydrophilic surface: 95.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.