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KEYORGANICS-ZINC01400476

 MMsINC code: MMs02106130
Type: Neutral
Formula: C13H17NO4S
SMILES:   s1ccc(OC(C(=O)\C=C\N(C)C)C)c1C(OC)=O
InChI:   InChI=1/C13H17NO4S/c1-9(10(15)5-7-14(2)3)18-11-6-8-19-12(11)13(16)17-4/h5-9H,1-4H3/b7-5+/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=75.1384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.348 g/mol  logS: -2.45268  SlogP: 1.9464  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0566391  Sterimol/B1: 2.24045  Sterimol/B2: 4.07245  Sterimol/B3: 5.20888
  Sterimol/B4: 5.90426  Sterimol/L: 16.2264 
 
 Surface and Volume Properties
  Accessible surface: 541.752  Positive charged surface: 362.79  Negative charged surface: 178.962  Volume: 266.375
  Hydrophobic surface: 452.779  Hydrophilic surface: 88.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.