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IFLAB-ZINC03007345

 MMsINC code: MMs02004346
Type: Neutral
Formula: C18H16ClN3OS2
SMILES:   Clc1ccccc1-c1nc(sn1)SCC(=O)NCCc1ccccc1
InChI:   InChI=1/C18H16ClN3OS2/c19-15-9-5-4-8-14(15)17-21-18(25-22-17)24-12-16(23)20-11-10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,23)

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Potential Energy
Epot(MMFF94)=78.2214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.931 g/mol  logS: -7.76638  SlogP: 4.30947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182655  Sterimol/B1: 3.61696  Sterimol/B2: 3.62169  Sterimol/B3: 3.77667
  Sterimol/B4: 4.63439  Sterimol/L: 22.7807 
 
 Surface and Volume Properties
  Accessible surface: 655.982  Positive charged surface: 365.413  Negative charged surface: 290.569  Volume: 345.25
  Hydrophobic surface: 533.412  Hydrophilic surface: 122.57
 
 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.