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MMsINC code: MMs01394585

Type: Neutral
Formula: C₁₉H₁₅ClN₂O₆S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2occc2)cc1C(O)=O

InChI:

InChI=1/C19H15ClN2O6S/c20-16-8-7-13(10-15(16)19(24)25)29(26,27)22-17-6-2-1-5-14(17)18(23)21-11-12-4-3-9-28-12/h1-10,22H,11H2,(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.256 kcal/mol

Physical Properties
Molecular Weight: 434.856 g/mol	logS: -5.41601	SlogP: 3.6284	Reactive groups: 0

Topological Properties
Globularity: 0.186652	Sterimol/B1: 2.34575	Sterimol/B2: 4.05846	Sterimol/B3: 6.33604
Sterimol/B4: 8.58445	Sterimol/L: 15.9866

Surface and Volume Properties
Accessible surface: 638.974	Positive charged surface: 300.421	Negative charged surface: 338.554	Volume: 355.375
Hydrophobic surface: 439.776	Hydrophilic surface: 199.198

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

MMs01394586
ENAMINE-ZINC03358832