MMsINC Database Search


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MMsINC code: MMs01301117

Type: Neutral
Formula: C₁₅H₁₅NO₄S

SMILES:

S(=O)(=O)(Nc1ccccc1C(O)=O)c1cc(ccc1C)C

InChI:

InChI=1/C15H15NO4S/c1-10-7-8-11(2)14(9-10)21(19,20)16-13-6-4-3-5-12(13)15(17)18/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)=63.7959 kcal/mol

Physical Properties
Molecular Weight: 305.354 g/mol	logS: -3.65051	SlogP: 2.80244	Reactive groups: 0

Topological Properties
Globularity: 0.120328	Sterimol/B1: 3.17815	Sterimol/B2: 3.77032	Sterimol/B3: 4.09053
Sterimol/B4: 7.06259	Sterimol/L: 13.9298

Surface and Volume Properties
Accessible surface: 501.804	Positive charged surface: 261.677	Negative charged surface: 240.127	Volume: 269.5
Hydrophobic surface: 348.533	Hydrophilic surface: 153.271

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

MMs01301118
ENAMINE-ZINC03190903