MMsINC Database Search


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

MMsINC code: MMs01526785

Type: Ionized
Formula: C₁₅H₁₄NO₅S-

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)[O-])c1ccc(OCC)cc1

InChI:

InChI=1/C15H15NO5S/c1-2-21-11-7-9-12(10-8-11)22(19,20)16-14-6-4-3-5-13(14)15(17)18/h3-10,16H,2H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2649 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -3.65416	SlogP: 1.2496	Reactive groups: 0

Topological Properties
Globularity: 0.216741	Sterimol/B1: 4.44685	Sterimol/B2: 4.58016	Sterimol/B3: 4.97186
Sterimol/B4: 6.41407	Sterimol/L: 12.8713

Surface and Volume Properties
Accessible surface: 511.572	Positive charged surface: 264.852	Negative charged surface: 246.721	Volume: 276.5
Hydrophobic surface: 345.365	Hydrophilic surface: 166.207

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:

MMs01526784
ENAMINE-ZINC03884724