MMsINC Database Search


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

MMsINC code: MMs02690166

Type: Ionized
Formula: C₁₁H₉ClN₃O₂S-

SMILES:

Clc1cc(Nc2ncccc2S(=O)([O-])=[NH])ccc1

InChI:

InChI=1/C11H9ClN3O2S/c12-8-3-1-4-9(7-8)15-11-10(18(13,16)17)5-2-6-14-11/h1-7H,(H2-,13,14,15,16,17)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5784 kcal/mol

Physical Properties
Molecular Weight: 282.731 g/mol	logS: -3.04361	SlogP: 2.4502	Reactive groups: 0

Topological Properties
Globularity: 0.0342986	Sterimol/B1: 2.88447	Sterimol/B2: 3.45208	Sterimol/B3: 3.5355
Sterimol/B4: 6.05386	Sterimol/L: 12.7741

Surface and Volume Properties
Accessible surface: 465.668	Positive charged surface: 200.855	Negative charged surface: 264.813	Volume: 231.125
Hydrophobic surface: 359.315	Hydrophilic surface: 106.353

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs02690165
PUBCHEM-ZINC00481388