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PUBCHEM-ZINC05550204

 MMsINC code: MMs03304399
Type: Neutral
Formula: C16H17NO5S
SMILES:   S1\C(=C\c2cc(OC)c3OCOc3c2)\C(=O)N(C(CC)C)C1=O
InChI:   InChI=1/C16H17NO5S/c1-4-9(2)17-15(18)13(23-16(17)19)7-10-5-11(20-3)14-12(6-10)21-8-22-14/h5-7,9H,4,8H2,1-3H3/b13-7-/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=80.6916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.38 g/mol  logS: -3.84634  SlogP: 3.2587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555571  Sterimol/B1: 2.41427  Sterimol/B2: 2.79421  Sterimol/B3: 5.17807
  Sterimol/B4: 7.1616  Sterimol/L: 16.3268 
 
 Surface and Volume Properties
  Accessible surface: 543.327  Positive charged surface: 358.637  Negative charged surface: 184.69  Volume: 295.375
  Hydrophobic surface: 362.928  Hydrophilic surface: 180.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: no related molecules available.