MMsINC Database Search


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

MMsINC code: MMs02690243

Type: Ionized
Formula: C₁₁H₈Cl₂N₃O₂S-

SMILES:

Clc1c(Nc2ncccc2S(=O)([O-])=[NH])cccc1Cl

InChI:

InChI=1/C11H8Cl2N3O2S/c12-7-3-1-4-8(10(7)13)16-11-9(19(14,17)18)5-2-6-15-11/h1-6H,(H2-,14,15,16,17,18)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3383 kcal/mol

Physical Properties
Molecular Weight: 317.176 g/mol	logS: -3.7779	SlogP: 3.1036	Reactive groups: 0

Topological Properties
Globularity: 0.0588527	Sterimol/B1: 3.22677	Sterimol/B2: 3.44777	Sterimol/B3: 3.76991
Sterimol/B4: 6.08462	Sterimol/L: 13.1307

Surface and Volume Properties
Accessible surface: 473.805	Positive charged surface: 185.929	Negative charged surface: 287.876	Volume: 245.375
Hydrophobic surface: 371.652	Hydrophilic surface: 102.153

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:

MMs02690242
PUBCHEM-ZINC00481476