MMsINC Database Search


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

MMsINC code: MMs00577848

Type: Ionized
Formula: C₁₆H₁₀ClNO₅S-2

SMILES:

Clc1ccc(NC(=O)CSc2ccccc2C(=O)[O-])cc1C(=O)[O-]

InChI:

InChI=1/C16H12ClNO5S/c17-12-6-5-9(7-11(12)16(22)23)18-14(19)8-24-13-4-2-1-3-10(13)15(20)21/h1-7H,8H2,(H,18,19)(H,20,21)(H,22,23)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3274 kcal/mol

Physical Properties
Molecular Weight: 363.777 g/mol	logS: -5.5967	SlogP: 0.7978	Reactive groups: 0

Topological Properties
Globularity: 0.0158471	Sterimol/B1: 2.39109	Sterimol/B2: 3.67582	Sterimol/B3: 3.77242
Sterimol/B4: 5.30997	Sterimol/L: 16.4491

Surface and Volume Properties
Accessible surface: 550.618	Positive charged surface: 201.754	Negative charged surface: 348.864	Volume: 299.375
Hydrophobic surface: 346.788	Hydrophilic surface: 203.83

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs00577847
CHEMBLOCK-ZINC04769867