MMsINC Database Search


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MMsINC code: MMs01227425

Type: Ionized
Formula: C₁₅H₁₂NO₄S-

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])\C=C\c1ccccc1

InChI:

InChI=1/C15H13NO4S/c17-15(18)13-6-8-14(9-7-13)16-21(19,20)11-10-12-4-2-1-3-5-12/h1-11,16H,(H,17,18)/p-1/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.041 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -3.49318	SlogP: 1.4627	Reactive groups: 0

Topological Properties
Globularity: 0.185198	Sterimol/B1: 3.59234	Sterimol/B2: 3.80499	Sterimol/B3: 4.08165
Sterimol/B4: 7.59232	Sterimol/L: 13.3725

Surface and Volume Properties
Accessible surface: 515.619	Positive charged surface: 232.74	Negative charged surface: 282.879	Volume: 269.75
Hydrophobic surface: 335.88	Hydrophilic surface: 179.739

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01227424
ENAMINE-ZINC00241045