MMsINC Database Search


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MMsINC code: MMs02568235

Type: Neutral
Formula: C₁₅H₁₅NO₄S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1C(O)=O)c1ccccc1

InChI:

InChI=1/C15H15NO4S/c1-2-16(14-11-7-6-10-13(14)15(17)18)21(19,20)12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.087 kcal/mol

Physical Properties
Molecular Weight: 305.354 g/mol	logS: -3.41891	SlogP: 2.6	Reactive groups: 0

Topological Properties
Globularity: 0.220419	Sterimol/B1: 2.24592	Sterimol/B2: 2.87004	Sterimol/B3: 6.13618
Sterimol/B4: 6.24202	Sterimol/L: 12.878

Surface and Volume Properties
Accessible surface: 483.656	Positive charged surface: 265.932	Negative charged surface: 217.724	Volume: 274
Hydrophobic surface: 346.734	Hydrophilic surface: 136.922

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02568236
OTAVA-ZINC01926284