MMsINC Database Search


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MMsINC code: MMs00068158

Type: Neutral
Formula: C₁₅H₁₅NO₅S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(ccc1OC)C(O)=O

InChI:

InChI=1/C15H15NO5S/c1-21-13-8-7-12(15(17)18)9-14(13)22(19,20)16-10-11-5-3-2-4-6-11/h2-9,16H,10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3481 kcal/mol

Physical Properties
Molecular Weight: 321.353 g/mol	logS: -3.01054	SlogP: 2.1383	Reactive groups: 0

Topological Properties
Globularity: 0.123472	Sterimol/B1: 2.03699	Sterimol/B2: 4.51874	Sterimol/B3: 4.54638
Sterimol/B4: 7.39785	Sterimol/L: 16.0111

Surface and Volume Properties
Accessible surface: 538.45	Positive charged surface: 297.408	Negative charged surface: 241.042	Volume: 280.25
Hydrophobic surface: 359.677	Hydrophilic surface: 178.773

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

MMs00068159
ASINEX-ZINC00066503