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ASINEX-ZINC00215964

 MMsINC code: MMs00093591
Type: Neutral
Formula: C10H13NO5S
SMILES:   S(=O)(=O)(NCCC(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C10H13NO5S/c1-16-8-2-4-9(5-3-8)17(14,15)11-7-6-10(12)13/h2-5,11H,6-7H2,1H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=7.11372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.282 g/mol  logS: -1.151  SlogP: 0.4482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085634  Sterimol/B1: 2.56615  Sterimol/B2: 3.24684  Sterimol/B3: 4.18844
  Sterimol/B4: 7.05291  Sterimol/L: 14.0279 
 
 Surface and Volume Properties
  Accessible surface: 464.223  Positive charged surface: 281.411  Negative charged surface: 182.812  Volume: 218.125
  Hydrophobic surface: 272.422  Hydrophilic surface: 191.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00093592
ASINEX-ZINC00215964