MMsINC Database Search


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

MMsINC code: MMs00505719

Type: Ionized
Formula: C₁₅H₁₄NO₆S-

SMILES:

S(=O)(=O)(Nc1cc(O)c(cc1)C(=O)[O-])c1ccc(OCC)cc1

InChI:

InChI=1/C15H15NO6S/c1-2-22-11-4-6-12(7-5-11)23(20,21)16-10-3-8-13(15(18)19)14(17)9-10/h3-9,16-17H,2H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2078 kcal/mol

Physical Properties
Molecular Weight: 336.344 g/mol	logS: -3.29221	SlogP: 0.9552	Reactive groups: 0

Topological Properties
Globularity: 0.141441	Sterimol/B1: 3.71386	Sterimol/B2: 3.84563	Sterimol/B3: 4.04453
Sterimol/B4: 7.96473	Sterimol/L: 13.6109

Surface and Volume Properties
Accessible surface: 541.637	Positive charged surface: 279.203	Negative charged surface: 262.435	Volume: 285.375
Hydrophobic surface: 311.751	Hydrophilic surface: 229.886

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00505718
CHEMBLOCK-ZINC00615643