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ENAMINE-ZINC02633412

 MMsINC code: MMs01263874
Type: Neutral
Formula: C18H22N2O3S
SMILES:   S(CC(=O)NCCCC(OCC)=O)c1nc2c(cccc2)c(c1)C
InChI:   InChI=1/C18H22N2O3S/c1-3-23-18(22)9-6-10-19-16(21)12-24-17-11-13(2)14-7-4-5-8-15(14)20-17/h4-5,7-8,11H,3,6,9-10,12H2,1-2H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=50.6123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.451 g/mol  logS: -4.77164  SlogP: 3.09482  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00665461  Sterimol/B1: 2.37538  Sterimol/B2: 2.51219  Sterimol/B3: 4.91041
  Sterimol/B4: 5.17283  Sterimol/L: 21.8394 
 
 Surface and Volume Properties
  Accessible surface: 657.94  Positive charged surface: 425.096  Negative charged surface: 227.711  Volume: 335.875
  Hydrophobic surface: 492.304  Hydrophilic surface: 165.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.