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IBS-ZINC00533086

 MMsINC code: MMs01748464
Type: Neutral
Formula: C18H18N2OS2
SMILES:   s1c2cc(NC(=O)CCc3ccccc3)ccc2nc1SCC
InChI:   InChI=1/C18H18N2OS2/c1-2-22-18-20-15-10-9-14(12-16(15)23-18)19-17(21)11-8-13-6-4-3-5-7-13/h3-7,9-10,12H,2,8,11H2,1H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=54.6798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.487 g/mol  logS: -5.93372  SlogP: 4.97957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241414  Sterimol/B1: 3.13472  Sterimol/B2: 3.54565  Sterimol/B3: 3.76186
  Sterimol/B4: 4.89605  Sterimol/L: 21.675 
 
 Surface and Volume Properties
  Accessible surface: 623.227  Positive charged surface: 357.634  Negative charged surface: 265.593  Volume: 324.25
  Hydrophobic surface: 498.467  Hydrophilic surface: 124.76
 
 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.