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MMsINC code: MMs01270191

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₆S

SMILES:

Clc1ccc(S(=O)(=O)N2CCCCC2)cc1C(OCC(=O)NCc1occc1)=O

InChI:

InChI=1/C19H21ClN2O6S/c20-17-7-6-15(29(25,26)22-8-2-1-3-9-22)11-16(17)19(24)28-13-18(23)21-12-14-5-4-10-27-14/h4-7,10-11H,1-3,8-9,12-13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.813 kcal/mol

Physical Properties
Molecular Weight: 440.904 g/mol	logS: -4.86065	SlogP: 2.8472	Reactive groups: 0

Topological Properties
Globularity: 0.0337767	Sterimol/B1: 2.7086	Sterimol/B2: 3.97372	Sterimol/B3: 4.72917
Sterimol/B4: 8.62521	Sterimol/L: 20.0035

Surface and Volume Properties
Accessible surface: 700.539	Positive charged surface: 395.066	Negative charged surface: 305.473	Volume: 379.375
Hydrophobic surface: 548.221	Hydrophilic surface: 152.318

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.