MMsINC Database Search


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

MMsINC code: MMs01316952

Type: Ionized
Formula: C₁₄H₁₁ClNO₄S-

SMILES:

Clc1cc(N(S(=O)(=O)c2cc(ccc2)C(=O)[O-])C)ccc1

InChI:

InChI=1/C14H12ClNO4S/c1-16(12-6-3-5-11(15)9-12)21(19,20)13-7-2-4-10(8-13)14(17)18/h2-9H,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3359 kcal/mol

Physical Properties
Molecular Weight: 324.764 g/mol	logS: -4.08644	SlogP: 1.5286	Reactive groups: 0

Topological Properties
Globularity: 0.175285	Sterimol/B1: 2.43405	Sterimol/B2: 3.20035	Sterimol/B3: 5.49194
Sterimol/B4: 7.09796	Sterimol/L: 13.7158

Surface and Volume Properties
Accessible surface: 492.309	Positive charged surface: 209.466	Negative charged surface: 282.842	Volume: 272.5
Hydrophobic surface: 346.373	Hydrophilic surface: 145.936

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01316951
ENAMINE-ZINC03227275