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ASINEX-ZINC04510430

 MMsINC code: MMs00345500
Type: Neutral
Formula: C14H17N3O3S2
SMILES:   s1c(nnc1SCCOC)NC(=O)Cc1ccccc1OC
InChI:   InChI=1/C14H17N3O3S2/c1-19-7-8-21-14-17-16-13(22-14)15-12(18)9-10-5-3-4-6-11(10)20-2/h3-6H,7-9H2,1-2H3,(H,15,16,18)

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Potential Energy
Epot(MMFF94)=68.2568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.44 g/mol  logS: -5.17071  SlogP: 2.46637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710318  Sterimol/B1: 2.70896  Sterimol/B2: 4.23574  Sterimol/B3: 5.37596
  Sterimol/B4: 6.45569  Sterimol/L: 18.1812 
 
 Surface and Volume Properties
  Accessible surface: 611.321  Positive charged surface: 405.579  Negative charged surface: 205.742  Volume: 302.5
  Hydrophobic surface: 471.882  Hydrophilic surface: 139.439
 
 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.