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CHEMBLOCK-ZINC00129666

 MMsINC code: MMs00500986
Type: Neutral
Formula: C14H19NO4S
SMILES:   S(=O)(=O)(N1CCCC1C(OC)=O)c1ccc(cc1)CC
InChI:   InChI=1/C14H19NO4S/c1-3-11-6-8-12(9-7-11)20(17,18)15-10-4-5-13(15)14(16)19-2/h6-9,13H,3-5,10H2,1-2H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=49.2345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.375 g/mol  logS: -3.24813  SlogP: 1.57507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912475  Sterimol/B1: 3.77644  Sterimol/B2: 3.81399  Sterimol/B3: 4.55196
  Sterimol/B4: 5.79066  Sterimol/L: 15.5821 
 
 Surface and Volume Properties
  Accessible surface: 531.177  Positive charged surface: 356.496  Negative charged surface: 174.681  Volume: 275.375
  Hydrophobic surface: 434.614  Hydrophilic surface: 96.563
 
 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.