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ASINEX-ZINC00781913

 MMsINC code: MMs00161593
Type: Neutral
Formula: C18H17N3O3S2
SMILES:   s1c2ncnc(SCC(=O)NCc3cc4OCOc4cc3)c2c(C)c1C
InChI:   InChI=1/C18H17N3O3S2/c1-10-11(2)26-18-16(10)17(20-8-21-18)25-7-15(22)19-6-12-3-4-13-14(5-12)24-9-23-13/h3-5,8H,6-7,9H2,1-2H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=80.6862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.484 g/mol  logS: -6.25476  SlogP: 3.71174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308179  Sterimol/B1: 2.17502  Sterimol/B2: 3.35908  Sterimol/B3: 4.23358
  Sterimol/B4: 7.41089  Sterimol/L: 20.502 
 
 Surface and Volume Properties
  Accessible surface: 639.966  Positive charged surface: 399.392  Negative charged surface: 235.835  Volume: 340.5
  Hydrophobic surface: 443.486  Hydrophilic surface: 196.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.