MMsINC Database Search


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MMsINC code: MMs00216101

Type: Ionized
Formula: C₁₆H₁₄NO₇S-

SMILES:

S(=O)(=O)(NCc1cc2OCOc2cc1)c1cc(C(=O)[O-])c(OC)cc1

InChI:

InChI=1/C16H15NO7S/c1-22-13-5-3-11(7-12(13)16(18)19)25(20,21)17-8-10-2-4-14-15(6-10)24-9-23-14/h2-7,17H,8-9H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5158 kcal/mol

Physical Properties
Molecular Weight: 364.354 g/mol	logS: -3.22609	SlogP: 0.5323	Reactive groups: 0

Topological Properties
Globularity: 0.0901808	Sterimol/B1: 2.87303	Sterimol/B2: 3.22657	Sterimol/B3: 5.98843
Sterimol/B4: 6.42034	Sterimol/L: 17.5422

Surface and Volume Properties
Accessible surface: 576.751	Positive charged surface: 322.454	Negative charged surface: 254.297	Volume: 305.25
Hydrophobic surface: 348.354	Hydrophilic surface: 228.397

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

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Parent related molecule:

MMs00216100
ASINEX-ZINC00908907