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ENAMINE-ZINC03384131

 MMsINC code: MMs01409078
Type: Neutral
Formula: C17H17NO5S
SMILES:   s1ccc(C)c1C(OC(C(=O)Nc1cc2OCCOc2cc1)C)=O
InChI:   InChI=1/C17H17NO5S/c1-10-5-8-24-15(10)17(20)23-11(2)16(19)18-12-3-4-13-14(9-12)22-7-6-21-13/h3-5,8-9,11H,6-7H2,1-2H3,(H,18,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=94.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.391 g/mol  logS: -4.30699  SlogP: 3.01172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306501  Sterimol/B1: 2.14488  Sterimol/B2: 3.64144  Sterimol/B3: 4.52665
  Sterimol/B4: 5.31817  Sterimol/L: 18.9102 
 
 Surface and Volume Properties
  Accessible surface: 599.738  Positive charged surface: 362.745  Negative charged surface: 236.993  Volume: 311.875
  Hydrophobic surface: 497.03  Hydrophilic surface: 102.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.