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MMsINC code: MMs01475321

Type: Neutral
Formula: C₁₆H₁₄Cl₂N₂O₆S

SMILES:

Clc1ccc(cc1S(=O)(=O)N)C(OCC(=O)Nc1cc(Cl)ccc1OC)=O

InChI:

InChI=1/C16H14Cl2N2O6S/c1-25-13-5-3-10(17)7-12(13)20-15(21)8-26-16(22)9-2-4-11(18)14(6-9)27(19,23)24/h2-7H,8H2,1H3,(H,20,21)(H2,19,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0783 kcal/mol

Physical Properties
Molecular Weight: 433.268 g/mol	logS: -5.50861	SlogP: 2.4449	Reactive groups: 0

Topological Properties
Globularity: 0.0168392	Sterimol/B1: 2.56146	Sterimol/B2: 2.66438	Sterimol/B3: 3.51875
Sterimol/B4: 8.25816	Sterimol/L: 19.0319

Surface and Volume Properties
Accessible surface: 648.11	Positive charged surface: 324.302	Negative charged surface: 323.808	Volume: 339.875
Hydrophobic surface: 440.891	Hydrophilic surface: 207.219

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01475322
ENAMINE-ZINC03498291