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MMsINC code: MMs01734662

Type: Ionized
Formula: C₁₂H₁₆NO₇S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6771 kcal/mol

Physical Properties
Molecular Weight: 318.326 g/mol	logS: -1.17359	SlogP: -1.966	Reactive groups: 0

Topological Properties
Globularity: 0.13504	Sterimol/B1: 3.58898	Sterimol/B2: 4.04237	Sterimol/B3: 4.16221
Sterimol/B4: 4.89631	Sterimol/L: 14.483

Surface and Volume Properties
Accessible surface: 478.965	Positive charged surface: 295.744	Negative charged surface: 183.221	Volume: 266.625
Hydrophobic surface: 300.907	Hydrophilic surface: 178.058

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 2	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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Parent related molecule:

MMs01734661
IBS-ZINC00304618