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ENAMINE-ZINC07003070

 MMsINC code: MMs01718524
Type: Neutral
Formula: C15H20N2O4S
SMILES:   S1(=O)(=O)CC(N2CCN(CC2)C(=O)c2ccccc2)C(O)C1
InChI:   InChI=1/C15H20N2O4S/c18-14-11-22(20,21)10-13(14)16-6-8-17(9-7-16)15(19)12-4-2-1-3-5-12/h1-5,13-14,18H,6-11H2/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=104.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.401 g/mol  logS: -1.52922  SlogP: -0.3977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750367  Sterimol/B1: 3.11149  Sterimol/B2: 3.22921  Sterimol/B3: 3.85838
  Sterimol/B4: 6.05289  Sterimol/L: 16.0048 
 
 Surface and Volume Properties
  Accessible surface: 533.584  Positive charged surface: 328.613  Negative charged surface: 204.971  Volume: 287.5
  Hydrophobic surface: 384.162  Hydrophilic surface: 149.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01718525
ENAMINE-ZINC07003070