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IFLAB-ZINC00214004

 MMsINC code: MMs01977516
Type: Neutral
Formula: C15H15N3O3S
SMILES:   S(CC(OCC)=O)C1=Nc2c([nH]c3c2cccc3)C(=O)N1C
InChI:   InChI=1/C15H15N3O3S/c1-3-21-11(19)8-22-15-17-12-9-6-4-5-7-10(9)16-13(12)14(20)18(15)2/h4-7,16H,3,8H2,1-2H3

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Potential Energy
Epot(MMFF94)=28.1932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.369 g/mol  logS: -4.3115  SlogP: 2.5373  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0108794  Sterimol/B1: 2.37605  Sterimol/B2: 2.50588  Sterimol/B3: 4.06405
  Sterimol/B4: 8.16369  Sterimol/L: 16.5602 
 
 Surface and Volume Properties
  Accessible surface: 561.213  Positive charged surface: 357.059  Negative charged surface: 198.19  Volume: 284.625
  Hydrophobic surface: 389.878  Hydrophilic surface: 171.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.