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ENAMINE-ZINC03306503

 MMsINC code: MMs01361417
Type: Neutral
Formula: C16H16N2O5S
SMILES:   s1cccc1C(=O)N(C)c1ccc(OCC(=O)NCC(O)=O)cc1
InChI:   InChI=1/C16H16N2O5S/c1-18(16(22)13-3-2-8-24-13)11-4-6-12(7-5-11)23-10-14(19)17-9-15(20)21/h2-8H,9-10H2,1H3,(H,17,19)(H,20,21)

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Potential Energy
Epot(MMFF94)=137.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.379 g/mol  logS: -3.27434  SlogP: 1.6043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00566215  Sterimol/B1: 2.41532  Sterimol/B2: 2.59146  Sterimol/B3: 2.99292
  Sterimol/B4: 6.19392  Sterimol/L: 21.058 
 
 Surface and Volume Properties
  Accessible surface: 584.902  Positive charged surface: 334.385  Negative charged surface: 250.517  Volume: 304.75
  Hydrophobic surface: 392.34  Hydrophilic surface: 192.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01361418
ENAMINE-ZINC03306503