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MMsINC code: MMs00094226

Type: Neutral
Formula: C₁₁H₁₃NO₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C11H13NO5S/c13-11(14)9-1-3-10(4-2-9)18(15,16)12-5-7-17-8-6-12/h1-4H,5-8H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0335 kcal/mol

Physical Properties
Molecular Weight: 271.293 g/mol	logS: -1.55932	SlogP: 0.4057	Reactive groups: 0

Topological Properties
Globularity: 0.0824135	Sterimol/B1: 2.42706	Sterimol/B2: 3.10545	Sterimol/B3: 3.91046
Sterimol/B4: 5.01215	Sterimol/L: 13.6433

Surface and Volume Properties
Accessible surface: 449.739	Positive charged surface: 283.366	Negative charged surface: 166.374	Volume: 227.25
Hydrophobic surface: 287.545	Hydrophilic surface: 162.194

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

MMs00094227
ASINEX-ZINC00225556