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ENAMINE-ZINC06607269

 MMsINC code: MMs01685310
Type: Neutral
Formula: C16H21N3O4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CNC(=O)c1[nH]c(C)c(C(O)C)c1C
InChI:   InChI=1/C16H21N3O4S/c1-9-14(11(3)20)10(2)19-15(9)16(21)18-8-12-4-6-13(7-5-12)24(17,22)23/h4-7,11,19-20H,8H2,1-3H3,(H,18,21)(H2,17,22,23)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=12.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.427 g/mol  logS: -2.69375  SlogP: 1.62414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444417  Sterimol/B1: 2.13753  Sterimol/B2: 3.47684  Sterimol/B3: 3.77769
  Sterimol/B4: 7.18518  Sterimol/L: 18.819 
 
 Surface and Volume Properties
  Accessible surface: 607.44  Positive charged surface: 359.893  Negative charged surface: 247.547  Volume: 318.75
  Hydrophobic surface: 342.061  Hydrophilic surface: 265.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01685311
ENAMINE-ZINC06607269