MMsINC Database Search


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MMsINC code: MMs00848580

Type: Ionized
Formula: C₁₅H₁₄NO₆S-

SMILES:

S(=O)(=O)(Nc1ccccc1OC)c1cc(ccc1OC)C(=O)[O-]

InChI:

InChI=1/C15H15NO6S/c1-21-12-6-4-3-5-11(12)16-23(19,20)14-9-10(15(17)18)7-8-13(14)22-2/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)=52.0638 kcal/mol

Physical Properties
Molecular Weight: 336.344 g/mol	logS: -3.37733	SlogP: 0.8681	Reactive groups: 0

Topological Properties
Globularity: 0.448323	Sterimol/B1: 2.17595	Sterimol/B2: 2.77714	Sterimol/B3: 6.7754
Sterimol/B4: 9.21855	Sterimol/L: 11.2504

Surface and Volume Properties
Accessible surface: 506.397	Positive charged surface: 281.915	Negative charged surface: 224.482	Volume: 288.375
Hydrophobic surface: 337.519	Hydrophilic surface: 168.878

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:

MMs00848579
CHEMDIV-ZINC00267725