MMsINC Database Search


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MMsINC code: MMs01687072

Type: Ionized
Formula: C₁₅H₁₄NO₆S-

SMILES:

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

InChI:

InChI=1/C15H15NO6S/c1-21-13-7-6-11(9-14(13)22-2)16-23(19,20)12-5-3-4-10(8-12)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)=54.0175 kcal/mol

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

Topological Properties
Globularity: 0.339716	Sterimol/B1: 3.55209	Sterimol/B2: 4.85622	Sterimol/B3: 4.92874
Sterimol/B4: 5.43318	Sterimol/L: 11.8393

Surface and Volume Properties
Accessible surface: 478.913	Positive charged surface: 262.408	Negative charged surface: 216.505	Volume: 287.25
Hydrophobic surface: 308.059	Hydrophilic surface: 170.854

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:

MMs01687071
ENAMINE-ZINC06623413