MMsINC Database Search


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

MMsINC code: MMs01276277

Type: Ionized
Formula: C₁₄H₁₂ClN₂O₆S-

SMILES:

Clc1ccc(cc1S(=O)([O-])=[NH])C(OCC(=O)NCc1occc1)=O

InChI:

InChI=1/C14H13ClN2O6S/c15-11-4-3-9(6-12(11)24(16,20)21)14(19)23-8-13(18)17-7-10-2-1-5-22-10/h1-6H,7-8H2,(H3,16,17,18,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1338 kcal/mol

Physical Properties
Molecular Weight: 371.777 g/mol	logS: -4.44394	SlogP: 1.6442	Reactive groups: 0

Topological Properties
Globularity: 0.0201903	Sterimol/B1: 2.5772	Sterimol/B2: 3.88634	Sterimol/B3: 3.90389
Sterimol/B4: 5.06958	Sterimol/L: 19.253

Surface and Volume Properties
Accessible surface: 592.233	Positive charged surface: 248.074	Negative charged surface: 344.159	Volume: 300.125
Hydrophobic surface: 379.484	Hydrophilic surface: 212.749

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs01276276
ENAMINE-ZINC02652362