MMsINC Database Search


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MMsINC code: MMs00835059

Type: Neutral
Formula: C₁₅H₁₅NO₅S

SMILES:

S(=O)(=O)(NC(C(O)=O)c1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C15H15NO5S/c1-21-12-7-9-13(10-8-12)22(19,20)16-14(15(17)18)11-5-3-2-4-6-11/h2-10,14,16H,1H3,(H,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0423 kcal/mol

Physical Properties
Molecular Weight: 321.353 g/mol	logS: -3.03698	SlogP: 1.8949	Reactive groups: 0

Topological Properties
Globularity: 0.208992	Sterimol/B1: 3.60224	Sterimol/B2: 3.77744	Sterimol/B3: 4.94944
Sterimol/B4: 6.68029	Sterimol/L: 13.523

Surface and Volume Properties
Accessible surface: 537.826	Positive charged surface: 300.696	Negative charged surface: 237.13	Volume: 279.625
Hydrophobic surface: 378.049	Hydrophilic surface: 159.777

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00835060
CHEMDIV-ZINC00166159