MMsINC Database Search


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

MMsINC code: MMs00830775

Type: Neutral
Formula: C₁₄H₁₃NO₆S

SMILES:

S(=O)(=O)(Nc1cc(C(O)=O)c(O)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C14H13NO6S/c1-21-10-3-5-11(6-4-10)22(19,20)15-9-2-7-13(16)12(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)=59.939 kcal/mol

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

Topological Properties
Globularity: 0.239315	Sterimol/B1: 2.21511	Sterimol/B2: 3.99298	Sterimol/B3: 4.97483
Sterimol/B4: 8.28791	Sterimol/L: 12.6521

Surface and Volume Properties
Accessible surface: 520.505	Positive charged surface: 312.189	Negative charged surface: 208.315	Volume: 267.75
Hydrophobic surface: 295.101	Hydrophilic surface: 225.404

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

MMs00830776
CHEMDIV-ZINC00073699