MMsINC Database Search


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MMsINC code: MMs01392772

Type: Neutral
Formula: C₁₂H₈Cl₂N₂O₄S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2726 kcal/mol

Physical Properties
Molecular Weight: 347.178 g/mol	logS: -3.53782	SlogP: 2.8874	Reactive groups: 0

Topological Properties
Globularity: 0.165332	Sterimol/B1: 2.79802	Sterimol/B2: 4.97004	Sterimol/B3: 5.51419
Sterimol/B4: 6.16496	Sterimol/L: 12.5967

Surface and Volume Properties
Accessible surface: 493.456	Positive charged surface: 195.896	Negative charged surface: 297.561	Volume: 259.75
Hydrophobic surface: 319.063	Hydrophilic surface: 174.393

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01392773
ENAMINE-ZINC03356133