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ENAMINE-ZINC03508403

 MMsINC code: MMs01481269
Type: Neutral
Formula: C16H13N3O4S
SMILES:   s1ccc(C#N)c1NC(=O)COC(=O)CNC(=O)c1ccccc1
InChI:   InChI=1/C16H13N3O4S/c17-8-12-6-7-24-16(12)19-13(20)10-23-14(21)9-18-15(22)11-4-2-1-3-5-11/h1-7H,9-10H2,(H,18,22)(H,19,20)

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Potential Energy
Epot(MMFF94)=82.2642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.363 g/mol  logS: -4.25155  SlogP: 1.53148  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00284429  Sterimol/B1: 2.37371  Sterimol/B2: 2.37673  Sterimol/B3: 4.19149
  Sterimol/B4: 5.01705  Sterimol/L: 20.5828 
 
 Surface and Volume Properties
  Accessible surface: 607.359  Positive charged surface: 315.631  Negative charged surface: 291.727  Volume: 303.125
  Hydrophobic surface: 398.341  Hydrophilic surface: 209.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.