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IFLAB-ZINC02917476

 MMsINC code: MMs02003608
Type: Neutral
Formula: C18H16ClN3OS2
SMILES:   Clc1ccccc1CNC(=O)CSc1snc(n1)-c1ccc(cc1)C
InChI:   InChI=1/C18H16ClN3OS2/c1-12-6-8-13(9-7-12)17-21-18(25-22-17)24-11-16(23)20-10-14-4-2-3-5-15(14)19/h2-9H,10-11H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=64.0621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.931 g/mol  logS: -8.17883  SlogP: 4.84182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186547  Sterimol/B1: 3.6264  Sterimol/B2: 4.02386  Sterimol/B3: 4.02488
  Sterimol/B4: 4.62979  Sterimol/L: 21.9318 
 
 Surface and Volume Properties
  Accessible surface: 655.049  Positive charged surface: 350.788  Negative charged surface: 304.261  Volume: 346
  Hydrophobic surface: 523.411  Hydrophilic surface: 131.638
 
 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.