MMsINC Database Search


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MMsINC code: MMs00284057

Type: Neutral
Formula: C₈H₁₀NO₅S+

SMILES:

S(O)(=O)(=O)CC[n+]1cc(ccc1)C(O)=O

InChI:

InChI=1/C8H9NO5S/c10-8(11)7-2-1-3-9(6-7)4-5-15(12,13)14/h1-3,6H,4-5H2,(H-,10,11,12,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.55877 kcal/mol

Physical Properties
Molecular Weight: 232.236 g/mol	logS: 0.01369	SlogP: -0.7392	Reactive groups: 0

Topological Properties
Globularity: 0.0576003	Sterimol/B1: 2.50331	Sterimol/B2: 2.87185	Sterimol/B3: 3.16712
Sterimol/B4: 6.31691	Sterimol/L: 13.2082

Surface and Volume Properties
Accessible surface: 405.665	Positive charged surface: 229.576	Negative charged surface: 176.089	Volume: 185.25
Hydrophobic surface: 157.505	Hydrophilic surface: 248.16

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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

MMs00284058
ASINEX-ZINC03040197