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ENAMINE-ZINC03380721

 MMsINC code: MMs01406725
Type: Neutral
Formula: C17H22N2O3S
SMILES:   s1c2c(nc1CCCC(OCC(=O)NC(CC)C)=O)cccc2
InChI:   InChI=1/C17H22N2O3S/c1-3-12(2)18-15(20)11-22-17(21)10-6-9-16-19-13-7-4-5-8-14(13)23-16/h4-5,7-8,12H,3,6,9-11H2,1-2H3,(H,18,20)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=40.0331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.44 g/mol  logS: -3.45746  SlogP: 3.07687  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0330275  Sterimol/B1: 2.19163  Sterimol/B2: 3.71344  Sterimol/B3: 3.9372
  Sterimol/B4: 5.96155  Sterimol/L: 21.1103 
 
 Surface and Volume Properties
  Accessible surface: 640.565  Positive charged surface: 412.262  Negative charged surface: 228.304  Volume: 323.5
  Hydrophobic surface: 498.204  Hydrophilic surface: 142.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.