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MMsINC code: MMs02690063

Type: Ionized
Formula: C₁₁H₈Cl₂N₃O₂S-

SMILES:

Clc1cccc(Cl)c1Nc1ncccc1S(=O)([O-])=[NH]

InChI:

InChI=1/C11H8Cl2N3O2S/c12-7-3-1-4-8(13)10(7)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)=50.6875 kcal/mol

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

Topological Properties
Globularity: 0.0870866	Sterimol/B1: 3.49679	Sterimol/B2: 4.03313	Sterimol/B3: 4.52699
Sterimol/B4: 4.81898	Sterimol/L: 12.7467

Surface and Volume Properties
Accessible surface: 471.386	Positive charged surface: 187.839	Negative charged surface: 283.548	Volume: 246.75
Hydrophobic surface: 370.88	Hydrophilic surface: 100.506

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:

MMs02690062
PUBCHEM-ZINC00481279