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COMGENEX-ZINC04381964

 MMsINC code: MMs01135659
Type: Neutral
Formula: C16H21N2O3S+
SMILES:   S(C(C(OC)=O)C)c1[nH+]cc(n1CCc1ccccc1)CO
InChI:   InChI=1/C16H20N2O3S/c1-12(15(20)21-2)22-16-17-10-14(11-19)18(16)9-8-13-6-4-3-5-7-13/h3-7,10,12,19H,8-9,11H2,1-2H3/p+1/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=32.8301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.421 g/mol  logS: -3.97055  SlogP: 2.22357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725766  Sterimol/B1: 2.23214  Sterimol/B2: 4.86938  Sterimol/B3: 6.07738
  Sterimol/B4: 6.78021  Sterimol/L: 15.9029 
 
 Surface and Volume Properties
  Accessible surface: 584.158  Positive charged surface: 404.958  Negative charged surface: 179.2  Volume: 313.75
  Hydrophobic surface: 401.98  Hydrophilic surface: 182.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01135660
COMGENEX-ZINC04381964