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IFLAB-ZINC00613106

 MMsINC code: MMs01979330
Type: Neutral
Formula: C13H17NO5S
SMILES:   S(=O)(=O)(NCC1OCCC1)c1cc(ccc1C)C(O)=O
InChI:   InChI=1/C13H17NO5S/c1-9-4-5-10(13(15)16)7-12(9)20(17,18)14-8-11-3-2-6-19-11/h4-5,7,11,14H,2-3,6,8H2,1H3,(H,15,16)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=34.6281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.347 g/mol  logS: -2.04775  SlogP: 1.15052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153105  Sterimol/B1: 2.23494  Sterimol/B2: 3.21932  Sterimol/B3: 5.16945
  Sterimol/B4: 7.13658  Sterimol/L: 14.1675 
 
 Surface and Volume Properties
  Accessible surface: 507.164  Positive charged surface: 316.593  Negative charged surface: 190.571  Volume: 262.25
  Hydrophobic surface: 333.318  Hydrophilic surface: 173.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01979331
IFLAB-ZINC00613106