MMsINC Database Search


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MMsINC code: MMs00505718

Type: Neutral
Formula: C₁₅H₁₅NO₆S

SMILES:

S(=O)(=O)(Nc1cc(O)c(cc1)C(O)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C15H15NO6S/c1-2-22-11-4-6-12(7-5-11)23(20,21)16-10-3-8-13(15(18)19)14(17)9-10/h3-9,16-17H,2H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.467 kcal/mol

Physical Properties
Molecular Weight: 337.352 g/mol	logS: -3.03176	SlogP: 2.2899	Reactive groups: 0

Topological Properties
Globularity: 0.13617	Sterimol/B1: 3.20707	Sterimol/B2: 3.95912	Sterimol/B3: 4.18839
Sterimol/B4: 8.35546	Sterimol/L: 13.8941

Surface and Volume Properties
Accessible surface: 553.272	Positive charged surface: 325.396	Negative charged surface: 227.876	Volume: 286
Hydrophobic surface: 308.911	Hydrophilic surface: 244.361

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00505719
CHEMBLOCK-ZINC00615643