MMsINC Database Search


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MMsINC code: MMs00289501

Type: Neutral
Formula: C₁₁H₁₃NO₆S

SMILES:

S(=O)(=O)(NCCC(O)=O)c1cc2OCCOc2cc1

InChI:

InChI=1/C11H13NO6S/c13-11(14)3-4-12-19(15,16)8-1-2-9-10(7-8)18-6-5-17-9/h1-2,7,12H,3-6H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.2617 kcal/mol

Physical Properties
Molecular Weight: 287.292 g/mol	logS: -1.35022	SlogP: 0.2108	Reactive groups: 0

Topological Properties
Globularity: 0.0812628	Sterimol/B1: 2.76531	Sterimol/B2: 3.20982	Sterimol/B3: 4.76821
Sterimol/B4: 6.67865	Sterimol/L: 14.0371

Surface and Volume Properties
Accessible surface: 477.087	Positive charged surface: 297.305	Negative charged surface: 179.782	Volume: 236.375
Hydrophobic surface: 274.92	Hydrophilic surface: 202.167

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

MMs00289502
ASINEX-ZINC03651464