MMsINC Database Search


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

MMsINC code: MMs00837217

Type: Neutral
Formula: C₁₃H₁₀ClNO₅S

SMILES:

Clc1cc(NS(=O)(=O)c2cc(ccc2)C(O)=O)ccc1O

InChI:

InChI=1/C13H10ClNO5S/c14-11-7-9(4-5-12(11)16)15-21(19,20)10-3-1-2-8(6-10)13(17)18/h1-7,15-16H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4557 kcal/mol

Physical Properties
Molecular Weight: 327.744 g/mol	logS: -3.38846	SlogP: 2.5446	Reactive groups: 0

Topological Properties
Globularity: 0.206678	Sterimol/B1: 2.84367	Sterimol/B2: 4.58562	Sterimol/B3: 5.14459
Sterimol/B4: 6.17429	Sterimol/L: 12.0997

Surface and Volume Properties
Accessible surface: 495.165	Positive charged surface: 229.193	Negative charged surface: 265.972	Volume: 259.625
Hydrophobic surface: 273.786	Hydrophilic surface: 221.379

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00837218
CHEMDIV-ZINC00189859