MMsINC Database Search


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MMsINC code: MMs00288633

Type: Neutral
Formula: C₈H₉NO₅S

SMILES:

S(=O)(=O)(N)c1cc(ccc1OC)C(O)=O

InChI:

InChI=1/C8H9NO5S/c1-14-6-3-2-5(8(10)11)4-7(6)15(9,12)13/h2-4H,1H3,(H,10,11)(H2,9,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.6429 kcal/mol

Physical Properties
Molecular Weight: 231.228 g/mol	logS: -1.63127	SlogP: 0.0408	Reactive groups: 0

Topological Properties
Globularity: 0.0641427	Sterimol/B1: 2.06663	Sterimol/B2: 3.09967	Sterimol/B3: 3.28874
Sterimol/B4: 7.3009	Sterimol/L: 11.5338

Surface and Volume Properties
Accessible surface: 400.903	Positive charged surface: 240.141	Negative charged surface: 160.762	Volume: 182.875
Hydrophobic surface: 176.487	Hydrophilic surface: 224.416

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00288634
ASINEX-ZINC03374987