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ENAMINE-ZINC03318663

 MMsINC code: MMs01368736
Type: Neutral
Formula: C16H16N2O6S
SMILES:   s1cccc1C(=O)Nc1cc(cc(OC)c1OC)C(OCC(=O)N)=O
InChI:   InChI=1/C16H16N2O6S/c1-22-11-7-9(16(21)24-8-13(17)19)6-10(14(11)23-2)18-15(20)12-4-3-5-25-12/h3-7H,8H2,1-2H3,(H2,17,19)(H,18,20)

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Potential Energy
Epot(MMFF94)=96.6562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.378 g/mol  logS: -3.92259  SlogP: 1.6597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206998  Sterimol/B1: 2.56293  Sterimol/B2: 2.95234  Sterimol/B3: 2.9789
  Sterimol/B4: 8.38047  Sterimol/L: 18.4831 
 
 Surface and Volume Properties
  Accessible surface: 608.078  Positive charged surface: 384.665  Negative charged surface: 223.413  Volume: 314.875
  Hydrophobic surface: 408.034  Hydrophilic surface: 200.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.