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CHEMDIV-ZINC00248456

 MMsINC code: MMs00846020
Type: Neutral
Formula: C14H19NO6S
SMILES:   S(=O)(=O)(N1CCCCC1C(O)=O)c1cc(OC)ccc1OC
InChI:   InChI=1/C14H19NO6S/c1-20-10-6-7-12(21-2)13(9-10)22(18,19)15-8-4-3-5-11(15)14(16)17/h6-7,9,11H,3-5,8H2,1-2H3,(H,16,17)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=74.5196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.373 g/mol  logS: -2.14919  SlogP: 1.3316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088209  Sterimol/B1: 2.94362  Sterimol/B2: 3.57474  Sterimol/B3: 4.67235
  Sterimol/B4: 7.11316  Sterimol/L: 14.2881 
 
 Surface and Volume Properties
  Accessible surface: 508.592  Positive charged surface: 365.963  Negative charged surface: 142.629  Volume: 283.75
  Hydrophobic surface: 392.002  Hydrophilic surface: 116.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00846021
CHEMDIV-ZINC00248456