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IFLAB-ZINC05299501

 MMsINC code: MMs02089869
Type: Neutral
Formula: C14H10ClN3OS2
SMILES:   Clc1ccc(SCC(=O)Nc2ncnc3sccc23)cc1
InChI:   InChI=1/C14H10ClN3OS2/c15-9-1-3-10(4-2-9)21-7-12(19)18-13-11-5-6-20-14(11)17-8-16-13/h1-6,8H,7H2,(H,16,17,18,19)

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Potential Energy
Epot(MMFF94)=61.7464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.839 g/mol  logS: -6.61605  SlogP: 4.0755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00275586  Sterimol/B1: 2.37335  Sterimol/B2: 2.37675  Sterimol/B3: 3.65823
  Sterimol/B4: 6.02397  Sterimol/L: 18.2946 
 
 Surface and Volume Properties
  Accessible surface: 545.426  Positive charged surface: 240.786  Negative charged surface: 299.104  Volume: 282.75
  Hydrophobic surface: 397.154  Hydrophilic surface: 148.272
 
 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.