MMsINC Database Search


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

MMsINC code: MMs01362460

Type: Ionized
Formula: C₁₁H₁₄NO₅S-

SMILES:

S(=O)(=O)(NCCC(=O)[O-])c1ccc(OCC)cc1

InChI:

InChI=1/C11H15NO5S/c1-2-17-9-3-5-10(6-4-9)18(15,16)12-8-7-11(13)14/h3-6,12H,2,7-8H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.97635 kcal/mol

Physical Properties
Molecular Weight: 272.301 g/mol	logS: -1.73866	SlogP: -0.4964	Reactive groups: 0

Topological Properties
Globularity: 0.0857936	Sterimol/B1: 3.11831	Sterimol/B2: 3.87558	Sterimol/B3: 4.42929
Sterimol/B4: 6.13813	Sterimol/L: 15.1054

Surface and Volume Properties
Accessible surface: 497.268	Positive charged surface: 272.448	Negative charged surface: 224.82	Volume: 235.75
Hydrophobic surface: 285.864	Hydrophilic surface: 211.404

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:

MMs01362459
ENAMINE-ZINC03308334