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MMsINC code: MMs00301941

Type: Neutral
Formula: C₁₀H₁₁NO₆S

SMILES:

S(=O)(=O)(NCC(O)=O)c1cc2OCCOc2cc1

InChI:

InChI=1/C10H11NO6S/c12-10(13)6-11-18(14,15)7-1-2-8-9(5-7)17-4-3-16-8/h1-2,5,11H,3-4,6H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9384 kcal/mol

Physical Properties
Molecular Weight: 273.265 g/mol	logS: -1.4683	SlogP: -0.1793	Reactive groups: 0

Topological Properties
Globularity: 0.0899642	Sterimol/B1: 2.71612	Sterimol/B2: 2.7347	Sterimol/B3: 4.6613
Sterimol/B4: 6.2979	Sterimol/L: 13.4697

Surface and Volume Properties
Accessible surface: 446.117	Positive charged surface: 270.615	Negative charged surface: 175.502	Volume: 216.5
Hydrophobic surface: 238.246	Hydrophilic surface: 207.871

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00301942
ASINEX-ZINC04070937