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ENAMINE-ZINC02662564

 MMsINC code: MMs01283226
Type: Neutral
Formula: C18H23N3O2S2
SMILES:   s1c(nnc1SCc1cc(ccc1OC)C(=O)C)NC1CCCCC1
InChI:   InChI=1/C18H23N3O2S2/c1-12(22)13-8-9-16(23-2)14(10-13)11-24-18-21-20-17(25-18)19-15-6-4-3-5-7-15/h8-10,15H,3-7,11H2,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=53.8891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.533 g/mol  logS: -6.34438  SlogP: 5.0526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269347  Sterimol/B1: 2.90823  Sterimol/B2: 3.25702  Sterimol/B3: 4.83399
  Sterimol/B4: 8.10366  Sterimol/L: 19.9592 
 
 Surface and Volume Properties
  Accessible surface: 663.9  Positive charged surface: 428.921  Negative charged surface: 234.979  Volume: 354.5
  Hydrophobic surface: 520.687  Hydrophilic surface: 143.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.