MMsINC Database Search


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MMsINC code: MMs01280307

Type: Neutral
Formula: C₁₅H₁₅NO₅S

SMILES:

S(=O)(=O)(Nc1ccccc1OCC)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C15H15NO5S/c1-2-21-14-9-4-3-8-13(14)16-22(19,20)12-7-5-6-11(10-12)15(17)18/h3-10,16H,2H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2488 kcal/mol

Physical Properties
Molecular Weight: 321.353 g/mol	logS: -3.39371	SlogP: 2.5843	Reactive groups: 0

Topological Properties
Globularity: 0.279278	Sterimol/B1: 3.04579	Sterimol/B2: 3.35318	Sterimol/B3: 6.09931
Sterimol/B4: 7.0468	Sterimol/L: 13.1058

Surface and Volume Properties
Accessible surface: 533.33	Positive charged surface: 304.427	Negative charged surface: 228.903	Volume: 278.625
Hydrophobic surface: 337.027	Hydrophilic surface: 196.303

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01280308
ENAMINE-ZINC02658020