MMsINC Database Search


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MMsINC code: MMs02022482

Type: Ionized
Formula: C₁₄H₉NO₇S-2

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)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8783 kcal/mol

Physical Properties
Molecular Weight: 335.292 g/mol	logS: -3.14447	SlogP: -1.08	Reactive groups: 0

Topological Properties
Globularity: 0.201751	Sterimol/B1: 2.39526	Sterimol/B2: 3.83005	Sterimol/B3: 5.77061
Sterimol/B4: 5.83752	Sterimol/L: 13.2443

Surface and Volume Properties
Accessible surface: 495.693	Positive charged surface: 192.404	Negative charged surface: 303.289	Volume: 263.375
Hydrophobic surface: 207.213	Hydrophilic surface: 288.48

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 4	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:

MMs02022481
IFLAB-ZINC04148346