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ENAMINE-ZINC05210467

 MMsINC code: MMs01597044
Type: Neutral
Formula: C14H15N3O4S
SMILES:   S(CC(=O)NC(OCC)=O)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C14H15N3O4S/c1-3-20-13(19)15-11(18)8-22-14-17-16-12(21-14)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H,15,18,19)

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Potential Energy
Epot(MMFF94)=37.9414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.357 g/mol  logS: -6.41288  SlogP: 2.40982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00453484  Sterimol/B1: 2.3767  Sterimol/B2: 2.51023  Sterimol/B3: 2.92845
  Sterimol/B4: 4.44575  Sterimol/L: 22.1503 
 
 Surface and Volume Properties
  Accessible surface: 589.137  Positive charged surface: 344.916  Negative charged surface: 244.22  Volume: 286.875
  Hydrophobic surface: 361.71  Hydrophilic surface: 227.427
 
 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.