MMsINC Database Search


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MMsINC code: MMs01328066

Type: Ionized
Formula: C₁₅H₁₄NO₄S-

SMILES:

S(=O)(=O)(Nc1cccc(C)c1C)c1ccc(cc1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9314 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -3.91096	SlogP: 1.46774	Reactive groups: 0

Topological Properties
Globularity: 0.390112	Sterimol/B1: 2.09144	Sterimol/B2: 3.7584	Sterimol/B3: 4.7014
Sterimol/B4: 8.03565	Sterimol/L: 11.3155

Surface and Volume Properties
Accessible surface: 478.246	Positive charged surface: 228.253	Negative charged surface: 249.993	Volume: 272
Hydrophobic surface: 309.566	Hydrophilic surface: 168.68

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01328065
ENAMINE-ZINC03246561