MMsINC Database Search


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MMsINC code: MMs03716363

Type: Ionized
Formula: C₁₅H₁₂NO₆S-

SMILES:

S(=O)(=O)(\N=C\1/C=CC=CC/1=C(O)O)c1ccc(cc1)CC(=O)[O-]

InChI:

InChI=1/C15H13NO6S/c17-14(18)9-10-5-7-11(8-6-10)23(21,22)16-13-4-2-1-3-12(13)15(19)20/h1-8,19-20H,9H2,(H,17,18)/p-1/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7742 kcal/mol

Physical Properties
Molecular Weight: 334.328 g/mol	logS: -3.36939	SlogP: 0.56227	Reactive groups: 0

Topological Properties
Globularity: 0.0528015	Sterimol/B1: 2.44333	Sterimol/B2: 3.98592	Sterimol/B3: 4.85029
Sterimol/B4: 5.36813	Sterimol/L: 17.4851

Surface and Volume Properties
Accessible surface: 536.206	Positive charged surface: 248.124	Negative charged surface: 288.082	Volume: 278.5
Hydrophobic surface: 315.559	Hydrophilic surface: 220.647

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03716362
PUBCHEM-ZINC06415105