MMsINC Database Search


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

MMsINC code: MMs02758427

Type: Ionized
Formula: C₁₄H₁₁ClNO₄S-

SMILES:

Clc1ccccc1NS(=O)(=O)c1cc(ccc1C)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7696 kcal/mol

Physical Properties
Molecular Weight: 324.764 g/mol	logS: -4.17133	SlogP: 1.81272	Reactive groups: 0

Topological Properties
Globularity: 0.135546	Sterimol/B1: 2.1215	Sterimol/B2: 2.57046	Sterimol/B3: 4.77531
Sterimol/B4: 8.08059	Sterimol/L: 12.5361

Surface and Volume Properties
Accessible surface: 491.731	Positive charged surface: 193.653	Negative charged surface: 298.079	Volume: 269.625
Hydrophobic surface: 341.722	Hydrophilic surface: 150.009

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02758426
PUBCHEM-ZINC01018879