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MMsINC code: MMs01392773

Type: Ionized
Formula: C₁₂H₇Cl₂N₂O₄S-

SMILES:

Clc1ccc(cc1S(=O)(=O)Nc1ncc(Cl)cc1)C(=O)[O-]

InChI:

InChI=1/C12H8Cl2N2O4S/c13-8-2-4-11(15-6-8)16-21(19,20)10-5-7(12(17)18)1-3-9(10)14/h1-6H,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.0565 kcal/mol

Physical Properties
Molecular Weight: 346.17 g/mol	logS: -3.79827	SlogP: 1.5527	Reactive groups: 0

Topological Properties
Globularity: 0.285625	Sterimol/B1: 2.94704	Sterimol/B2: 5.35341	Sterimol/B3: 5.41366
Sterimol/B4: 5.94007	Sterimol/L: 11.6333

Surface and Volume Properties
Accessible surface: 484.337	Positive charged surface: 161.938	Negative charged surface: 322.399	Volume: 261.125
Hydrophobic surface: 310.615	Hydrophilic surface: 173.722

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01392772
ENAMINE-ZINC03356133