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ENAMINE-ZINC03369144

 MMsINC code: MMs01400636
Type: Neutral
Formula: C17H19N3O4S
SMILES:   s1c2c(nc1COC(=O)CN1C(=O)C(NC1=O)(CC)CC)cccc2
InChI:   InChI=1/C17H19N3O4S/c1-3-17(4-2)15(22)20(16(23)19-17)9-14(21)24-10-13-18-11-7-5-6-8-12(11)25-13/h5-8H,3-4,9-10H2,1-2H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=36.4382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.422 g/mol  logS: -3.78545  SlogP: 2.7165  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0556543  Sterimol/B1: 2.1353  Sterimol/B2: 3.78104  Sterimol/B3: 4.58947
  Sterimol/B4: 7.21699  Sterimol/L: 18.6313 
 
 Surface and Volume Properties
  Accessible surface: 610.495  Positive charged surface: 356.107  Negative charged surface: 254.388  Volume: 325.625
  Hydrophobic surface: 433.481  Hydrophilic surface: 177.014
 
 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.