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PUBCHEM-ZINC06520145

 MMsINC code: MMs03778660
Type: Neutral
Formula: C15H15N3O4S
SMILES:   S(C=1N(COCCO)C(=O)NC(=O)C=1C)c1cc(ccc1)C#N
InChI:   InChI=1/C15H15N3O4S/c1-10-13(20)17-15(21)18(9-22-6-5-19)14(10)23-12-4-2-3-11(7-12)8-16/h2-4,7,19H,5-6,9H2,1H3,(H,17,20,21)

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Potential Energy
Epot(MMFF94)=37.1943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.368 g/mol  logS: -3.49104  SlogP: 1.40008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228948  Sterimol/B1: 2.31585  Sterimol/B2: 3.16395  Sterimol/B3: 6.4535
  Sterimol/B4: 8.01461  Sterimol/L: 14.6046 
 
 Surface and Volume Properties
  Accessible surface: 543.344  Positive charged surface: 318.609  Negative charged surface: 224.736  Volume: 292.25
  Hydrophobic surface: 276.895  Hydrophilic surface: 266.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.