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ENAMINE-ZINC03590283

 MMsINC code: MMs01518625
Type: Neutral
Formula: C17H24N2O4S
SMILES:   s1c2c(CCCC2)c(C(OCC(=O)NC(CC)C)=O)c1NC(=O)C
InChI:   InChI=1/C17H24N2O4S/c1-4-10(2)18-14(21)9-23-17(22)15-12-7-5-6-8-13(12)24-16(15)19-11(3)20/h10H,4-9H2,1-3H3,(H,18,21)(H,19,20)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=59.9687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.455 g/mol  logS: -4.05864  SlogP: 2.65674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526519  Sterimol/B1: 3.66032  Sterimol/B2: 3.68392  Sterimol/B3: 3.72494
  Sterimol/B4: 9.38819  Sterimol/L: 16.1834 
 
 Surface and Volume Properties
  Accessible surface: 639.1  Positive charged surface: 427.993  Negative charged surface: 211.107  Volume: 335
  Hydrophobic surface: 483.009  Hydrophilic surface: 156.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.