MMsINC Database Search


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MMsINC code: MMs01336163

Type: Ionized
Formula: C₁₄H₁₂NO₅S-

SMILES:

S(=O)(=O)(Nc1ccc(OC)cc1)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H13NO5S/c1-20-12-6-4-11(5-7-12)15-21(18,19)13-8-2-10(3-9-13)14(16)17/h2-9,15H,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0142 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -3.32695	SlogP: 0.8595	Reactive groups: 0

Topological Properties
Globularity: 0.13202	Sterimol/B1: 3.66777	Sterimol/B2: 4.02912	Sterimol/B3: 4.17154
Sterimol/B4: 6.96494	Sterimol/L: 14.014

Surface and Volume Properties
Accessible surface: 498.099	Positive charged surface: 261.904	Negative charged surface: 236.195	Volume: 262.25
Hydrophobic surface: 316.033	Hydrophilic surface: 182.066

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01336162
ENAMINE-ZINC03260041