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IFLAB-ZINC04079394

 MMsINC code: MMs02014184
Type: Neutral
Formula: C19H17N3O3S2
SMILES:   s1c(nnc1SCC(=O)c1ccccc1)NC(=O)Cc1ccc(OC)cc1
InChI:   InChI=1/C19H17N3O3S2/c1-25-15-9-7-13(8-10-15)11-17(24)20-18-21-22-19(27-18)26-12-16(23)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,20,21,24)

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Potential Energy
Epot(MMFF94)=92.1179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.495 g/mol  logS: -7.12732  SlogP: 3.70287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224348  Sterimol/B1: 2.39423  Sterimol/B2: 2.85684  Sterimol/B3: 4.62994
  Sterimol/B4: 9.35688  Sterimol/L: 20.7234 
 
 Surface and Volume Properties
  Accessible surface: 683.355  Positive charged surface: 381.208  Negative charged surface: 302.147  Volume: 358.75
  Hydrophobic surface: 509.483  Hydrophilic surface: 173.872
 
 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.