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ENAMINE-ZINC05443120

 MMsINC code: MMs01612914
Type: Neutral
Formula: C13H13N3O3S2
SMILES:   s1c(nnc1SCC)NC(=O)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C13H13N3O3S2/c1-3-20-13-16-15-12(21-13)14-10(17)8-4-6-9(7-5-8)11(18)19-2/h4-7H,3H2,1-2H3,(H,14,15,17)

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Potential Energy
Epot(MMFF94)=59.0268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.397 g/mol  logS: -5.62516  SlogP: 2.689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00461434  Sterimol/B1: 2.37443  Sterimol/B2: 2.37656  Sterimol/B3: 4.09927
  Sterimol/B4: 4.18761  Sterimol/L: 20.4141 
 
 Surface and Volume Properties
  Accessible surface: 567.676  Positive charged surface: 320.939  Negative charged surface: 246.737  Volume: 280.5
  Hydrophobic surface: 371.869  Hydrophilic surface: 195.807
 
 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.