MMsINC Database Search


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MMsINC code: MMs02568189

Type: Neutral
Formula: C₁₅H₁₃NO₇S

SMILES:

S(=O)(=O)(N(C)c1ccccc1C(O)=O)c1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C15H13NO7S/c1-16(12-5-3-2-4-10(12)14(18)19)24(22,23)9-6-7-13(17)11(8-9)15(20)21/h2-8,17H,1H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4234 kcal/mol

Physical Properties
Molecular Weight: 351.335 g/mol	logS: -2.69915	SlogP: 1.6137	Reactive groups: 0

Topological Properties
Globularity: 0.101436	Sterimol/B1: 2.15998	Sterimol/B2: 2.43057	Sterimol/B3: 5.28298
Sterimol/B4: 6.51523	Sterimol/L: 14.3713

Surface and Volume Properties
Accessible surface: 528.01	Positive charged surface: 304.148	Negative charged surface: 223.862	Volume: 288.75
Hydrophobic surface: 276.639	Hydrophilic surface: 251.371

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02568190
OTAVA-ZINC01926220