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ASINEX-ZINC04725146

 MMsINC code: MMs00366096
Type: Neutral
Formula: C13H17NO5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(OCC(O)=O)cc1
InChI:   InChI=1/C13H17NO5S/c15-13(16)10-19-11-4-6-12(7-5-11)20(17,18)14-8-2-1-3-9-14/h4-7H,1-3,8-10H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=32.9173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.347 g/mol  logS: -2.09881  SlogP: 1.3246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674443  Sterimol/B1: 2.4041  Sterimol/B2: 3.61133  Sterimol/B3: 4.27713
  Sterimol/B4: 5.86499  Sterimol/L: 16.672 
 
 Surface and Volume Properties
  Accessible surface: 510.052  Positive charged surface: 319.292  Negative charged surface: 190.759  Volume: 263.5
  Hydrophobic surface: 345.075  Hydrophilic surface: 164.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00366097
ASINEX-ZINC04725146