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IFLAB-ZINC00193490

 MMsINC code: MMs01977083
Type: Neutral
Formula: C13H13N3O3S
SMILES:   s1cc(nc1NC(=O)Nc1ccccc1)C(OCC)=O
InChI:   InChI=1/C13H13N3O3S/c1-2-19-11(17)10-8-20-13(15-10)16-12(18)14-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H2,14,15,16,18)

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Potential Energy
Epot(MMFF94)=45.4374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.331 g/mol  logS: -3.58528  SlogP: 2.9638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126549  Sterimol/B1: 2.26661  Sterimol/B2: 2.44473  Sterimol/B3: 2.97548
  Sterimol/B4: 6.41578  Sterimol/L: 18.3804 
 
 Surface and Volume Properties
  Accessible surface: 534.612  Positive charged surface: 317.309  Negative charged surface: 217.303  Volume: 257.75
  Hydrophobic surface: 378.414  Hydrophilic surface: 156.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.