MMsINC Database Search


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MMsINC code: MMs00959621

Type: Ionized
Formula: C₁₅H₁₄NO₆S-

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)[O-])c1cc(OC)ccc1OC

InChI:

InChI=1/C15H15NO6S/c1-21-12-6-7-13(22-2)14(9-12)23(19,20)16-11-5-3-4-10(8-11)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)=47.311 kcal/mol

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

Topological Properties
Globularity: 0.197574	Sterimol/B1: 4.00725	Sterimol/B2: 4.09974	Sterimol/B3: 5.21584
Sterimol/B4: 6.14313	Sterimol/L: 14.2182

Surface and Volume Properties
Accessible surface: 519.302	Positive charged surface: 299.173	Negative charged surface: 220.129	Volume: 288.25
Hydrophobic surface: 339.521	Hydrophilic surface: 179.781

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:

MMs00959620
CHEMDIV-ZINC04877462