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CHEMBLOCK-ZINC00037315

 MMsINC code: MMs00487856
Type: Neutral
Formula: C13H17NO6S
SMILES:   S(=O)(=O)(N1CCCC1C(O)=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C13H17NO6S/c1-19-11-6-5-9(8-12(11)20-2)21(17,18)14-7-3-4-10(14)13(15)16/h5-6,8,10H,3-4,7H2,1-2H3,(H,15,16)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=68.7332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.346 g/mol  logS: -1.94742  SlogP: 0.9415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136307  Sterimol/B1: 2.04988  Sterimol/B2: 2.94533  Sterimol/B3: 5.01433
  Sterimol/B4: 7.46822  Sterimol/L: 13.6076 
 
 Surface and Volume Properties
  Accessible surface: 519.328  Positive charged surface: 366.911  Negative charged surface: 152.417  Volume: 268.25
  Hydrophobic surface: 373.903  Hydrophilic surface: 145.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00487857
CHEMBLOCK-ZINC00037315