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MMsINC code: MMs00666925

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O₄S

SMILES:

Clc1cc(Cl)cc(C(=O)NC(=S)Nc2ccc(cc2)C(O)=O)c1OC

InChI:

InChI=1/C16H12Cl2N2O4S/c1-24-13-11(6-9(17)7-12(13)18)14(21)20-16(25)19-10-4-2-8(3-5-10)15(22)23/h2-7H,1H3,(H,22,23)(H2,19,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.015 kcal/mol

Physical Properties
Molecular Weight: 399.254 g/mol	logS: -6.30672	SlogP: 3.827	Reactive groups: 0

Topological Properties
Globularity: 0.0151832	Sterimol/B1: 2.43101	Sterimol/B2: 3.00488	Sterimol/B3: 3.12368
Sterimol/B4: 8.46751	Sterimol/L: 18.3365

Surface and Volume Properties
Accessible surface: 606.003	Positive charged surface: 285.207	Negative charged surface: 320.795	Volume: 321.75
Hydrophobic surface: 404.635	Hydrophilic surface: 201.368

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00666926
CHEMBRIDGE-ZINC01130293