MMsINC Database Search


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MMsINC code: MMs00848577

Type: Neutral
Formula: C₁₅H₁₅NO₅S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)c1cc(ccc1OC)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8062 kcal/mol

Physical Properties
Molecular Weight: 321.353 g/mol	logS: -3.54042	SlogP: 2.50262	Reactive groups: 0

Topological Properties
Globularity: 0.264782	Sterimol/B1: 2.55739	Sterimol/B2: 5.474	Sterimol/B3: 6.1928
Sterimol/B4: 6.28461	Sterimol/L: 12.4952

Surface and Volume Properties
Accessible surface: 526.833	Positive charged surface: 313.83	Negative charged surface: 213.002	Volume: 277.5
Hydrophobic surface: 354.312	Hydrophilic surface: 172.521

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

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Ions/Tautomers related molecules

MMs00848578
CHEMDIV-ZINC00267722