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ENAMINE-ZINC07003074

 MMsINC code: MMs01718528
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)=99.6233 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: 0.0793138  Sterimol/B1: 2.86725  Sterimol/B2: 3.28201  Sterimol/B3: 3.59302
  Sterimol/B4: 5.93044  Sterimol/L: 15.212 
 
 Surface and Volume Properties
  Accessible surface: 535.404  Positive charged surface: 330.003  Negative charged surface: 205.401  Volume: 289
  Hydrophobic surface: 386.367  Hydrophilic surface: 149.037
 
 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


MMs01718529
ENAMINE-ZINC07003074