MMsINC Database Search


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MMsINC code: MMs02568192

Type: Ionized
Formula: C₁₅H₁₄NO₆S-

SMILES:

S(=O)(=O)(Nc1cc(OC)cc(OC)c1)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C15H15NO6S/c1-21-12-7-11(8-13(9-12)22-2)16-23(19,20)14-5-3-10(4-6-14)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)=45.973 kcal/mol

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

Topological Properties
Globularity: 0.242685	Sterimol/B1: 2.38824	Sterimol/B2: 2.42068	Sterimol/B3: 5.5695
Sterimol/B4: 8.34241	Sterimol/L: 13.2207

Surface and Volume Properties
Accessible surface: 537.988	Positive charged surface: 315.43	Negative charged surface: 222.558	Volume: 289.375
Hydrophobic surface: 344.763	Hydrophilic surface: 193.225

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02568191
OTAVA-ZINC01926221