MMsINC Database Search


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

MMsINC code: MMs01416315

Type: Ionized
Formula: C₁₆H₁₄NO₆S-

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])c1cc2OCCCOc2cc1

InChI:

InChI=1/C16H15NO6S/c18-16(19)11-2-4-12(5-3-11)17-24(20,21)13-6-7-14-15(10-13)23-9-1-8-22-14/h2-7,10,17H,1,8-9H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0214 kcal/mol

Physical Properties
Molecular Weight: 348.355 g/mol	logS: -3.72794	SlogP: 1.0122	Reactive groups: 0

Topological Properties
Globularity: 0.147798	Sterimol/B1: 2.43302	Sterimol/B2: 3.98823	Sterimol/B3: 5.58938
Sterimol/B4: 6.33167	Sterimol/L: 15.1835

Surface and Volume Properties
Accessible surface: 544.747	Positive charged surface: 297.208	Negative charged surface: 247.539	Volume: 293
Hydrophobic surface: 352.707	Hydrophilic surface: 192.04

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01416314
ENAMINE-ZINC03395034