MMsINC Database Search


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MMsINC code: MMs02022481

Type: Neutral
Formula: C₁₄H₁₁NO₇S

SMILES:

S(=O)(=O)(Nc1cc(C(O)=O)c(O)cc1)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C14H11NO7S/c16-12-5-4-9(7-11(12)14(19)20)15-23(21,22)10-3-1-2-8(6-10)13(17)18/h1-7,15-16H,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2596 kcal/mol

Physical Properties
Molecular Weight: 337.308 g/mol	logS: -2.62357	SlogP: 1.5894	Reactive groups: 0

Topological Properties
Globularity: 0.19946	Sterimol/B1: 2.53101	Sterimol/B2: 4.78906	Sterimol/B3: 5.57295
Sterimol/B4: 6.15168	Sterimol/L: 13.9531

Surface and Volume Properties
Accessible surface: 515.752	Positive charged surface: 268.81	Negative charged surface: 246.941	Volume: 270.125
Hydrophobic surface: 207.276	Hydrophilic surface: 308.476

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs02022482
IFLAB-ZINC04148346