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ENAMINE-ZINC02625379

 MMsINC code: MMs01258347
Type: Neutral
Formula: C17H21N3O4S
SMILES:   s1c2c(nc1CCCC(OC(C(=O)NC(=O)NCC)C)=O)cccc2
InChI:   InChI=1/C17H21N3O4S/c1-3-18-17(23)20-16(22)11(2)24-15(21)10-6-9-14-19-12-7-4-5-8-13(12)25-14/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H2,18,20,22,23)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=29.4952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.438 g/mol  logS: -3.48422  SlogP: 2.39637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.036789  Sterimol/B1: 2.75564  Sterimol/B2: 3.31664  Sterimol/B3: 4.76236
  Sterimol/B4: 5.38562  Sterimol/L: 23.0105 
 
 Surface and Volume Properties
  Accessible surface: 671.409  Positive charged surface: 424.52  Negative charged surface: 246.888  Volume: 336.875
  Hydrophobic surface: 478.284  Hydrophilic surface: 193.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.