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ENAMINE-ZINC03562534

 MMsINC code: MMs01509745
Type: Neutral
Formula: C16H13N3O3S3
SMILES:   s1c(nnc1SCc1ccc(cc1)C(OC)=O)NC(=O)c1sccc1
InChI:   InChI=1/C16H13N3O3S3/c1-22-14(21)11-6-4-10(5-7-11)9-24-16-19-18-15(25-16)17-13(20)12-3-2-8-23-12/h2-8H,9H2,1H3,(H,17,18,20)

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Potential Energy
Epot(MMFF94)=52.7199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.496 g/mol  logS: -6.87252  SlogP: 4.1972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187534  Sterimol/B1: 2.48696  Sterimol/B2: 3.52411  Sterimol/B3: 4.04163
  Sterimol/B4: 4.58133  Sterimol/L: 23.2532 
 
 Surface and Volume Properties
  Accessible surface: 646.636  Positive charged surface: 315.796  Negative charged surface: 330.84  Volume: 331.125
  Hydrophobic surface: 468.767  Hydrophilic surface: 177.869
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.