MMsINC Database Search


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

MMsINC code: MMs01526802

Type: Neutral
Formula: C₁₄H₁₃NO₆S

SMILES:

S(=O)(=O)(Nc1ccccc1OC)c1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C14H13NO6S/c1-21-13-5-3-2-4-11(13)15-22(19,20)9-6-7-12(16)10(8-9)14(17)18/h2-8,15-16H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6872 kcal/mol

Physical Properties
Molecular Weight: 323.325 g/mol	logS: -2.70455	SlogP: 1.8998	Reactive groups: 0

Topological Properties
Globularity: 0.29277	Sterimol/B1: 2.3282	Sterimol/B2: 3.26691	Sterimol/B3: 6.33874
Sterimol/B4: 6.67043	Sterimol/L: 12.5101

Surface and Volume Properties
Accessible surface: 505.683	Positive charged surface: 304.565	Negative charged surface: 201.118	Volume: 269.25
Hydrophobic surface: 296.183	Hydrophilic surface: 209.5

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs01526803
ENAMINE-ZINC03884746