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MMsINC code: MMs01734661

Type: Neutral
Formula: C₁₂H₁₇NO₇S

SMILES:

S(=O)(=O)(N(CCO)CCO)c1cc(C(O)=O)c(OC)cc1

InChI:

InChI=1/C12H17NO7S/c1-20-11-3-2-9(8-10(11)12(16)17)21(18,19)13(4-6-14)5-7-15/h2-3,8,14-15H,4-7H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4958 kcal/mol

Physical Properties
Molecular Weight: 319.334 g/mol	logS: -0.91314	SlogP: -0.6313	Reactive groups: 0

Topological Properties
Globularity: 0.118014	Sterimol/B1: 3.50033	Sterimol/B2: 3.98358	Sterimol/B3: 4.58986
Sterimol/B4: 6.92665	Sterimol/L: 14.7445

Surface and Volume Properties
Accessible surface: 514.088	Positive charged surface: 373.425	Negative charged surface: 140.662	Volume: 270.125
Hydrophobic surface: 284.1	Hydrophilic surface: 229.988

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

MMs01734662
IBS-ZINC00304618