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IBS-ZINC04106821

 MMsINC code: MMs01881005
Type: Neutral
Formula: C17H11ClN2OS
SMILES:   Clc1ccccc1CSc1ncnc2c1oc1c2cccc1
InChI:   InChI=1/C17H11ClN2OS/c18-13-7-3-1-5-11(13)9-22-17-16-15(19-10-20-17)12-6-2-4-8-14(12)21-16/h1-8,10H,9H2

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Potential Energy
Epot(MMFF94)=54.2044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.807 g/mol  logS: -7.3834  SlogP: 5.5881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445803  Sterimol/B1: 2.42487  Sterimol/B2: 3.81202  Sterimol/B3: 5.93717
  Sterimol/B4: 6.20067  Sterimol/L: 17.3564 
 
 Surface and Volume Properties
  Accessible surface: 550.547  Positive charged surface: 286.473  Negative charged surface: 257.548  Volume: 289.375
  Hydrophobic surface: 443.447  Hydrophilic surface: 107.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.