MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02662393

Type: Ionized
Formula: C₁₅H₁₂NO₆S-

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])c1cc(ccc1)C(OC)=O

InChI:

InChI=1/C15H13NO6S/c1-22-15(19)11-3-2-4-13(9-11)23(20,21)16-12-7-5-10(6-8-12)14(17)18/h2-9,16H,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.11 kcal/mol

Physical Properties
Molecular Weight: 334.328 g/mol	logS: -3.6583	SlogP: 0.6375	Reactive groups: 0

Topological Properties
Globularity: 0.211831	Sterimol/B1: 3.82553	Sterimol/B2: 3.89772	Sterimol/B3: 5.12167
Sterimol/B4: 7.21474	Sterimol/L: 14.0621

Surface and Volume Properties
Accessible surface: 537.034	Positive charged surface: 273.8	Negative charged surface: 263.234	Volume: 282
Hydrophobic surface: 320.473	Hydrophilic surface: 216.561

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02662392
PUBCHEM-ZINC00360272