MMsINC Database Search


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MMsINC code: MMs01306667

Type: Ionized
Formula: C₁₅H₁₄NO₄S-

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C)c1cc(C(=O)[O-])c(cc1)C

InChI:

InChI=1/C15H15NO4S/c1-10-4-3-5-12(8-10)16-21(19,20)13-7-6-11(2)14(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)=39.2172 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -4.22441	SlogP: 1.46774	Reactive groups: 0

Topological Properties
Globularity: 0.334516	Sterimol/B1: 2.12906	Sterimol/B2: 2.40267	Sterimol/B3: 6.22987
Sterimol/B4: 8.40315	Sterimol/L: 11.4933

Surface and Volume Properties
Accessible surface: 492.195	Positive charged surface: 251.472	Negative charged surface: 240.723	Volume: 272.5
Hydrophobic surface: 337.182	Hydrophilic surface: 155.013

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:

MMs01306666
ENAMINE-ZINC03208019