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MMsINC code: MMs00219301

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₅S

SMILES:

Clc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(OC)cc1

InChI:

InChI=1/C18H19ClN2O5S/c1-25-17-7-2-13(19)12-16(17)18(22)20-14-3-5-15(6-4-14)27(23,24)21-8-10-26-11-9-21/h2-7,12H,8-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.211 kcal/mol

Physical Properties
Molecular Weight: 410.878 g/mol	logS: -4.34458	SlogP: 2.6218	Reactive groups: 0

Topological Properties
Globularity: 0.0352887	Sterimol/B1: 2.47922	Sterimol/B2: 3.89338	Sterimol/B3: 3.93835
Sterimol/B4: 8.5196	Sterimol/L: 18.1245

Surface and Volume Properties
Accessible surface: 639.408	Positive charged surface: 392.054	Negative charged surface: 247.353	Volume: 349.5
Hydrophobic surface: 536.864	Hydrophilic surface: 102.544

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.