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MMsINC code: MMs00426621

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₄S

SMILES:

Clc1cc(N(S(=O)(=O)c2ccccc2)CC(=O)NCCOC)c(cc1)C

InChI:

InChI=1/C18H21ClN2O4S/c1-14-8-9-15(19)12-17(14)21(13-18(22)20-10-11-25-2)26(23,24)16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2922 kcal/mol

Physical Properties
Molecular Weight: 396.895 g/mol	logS: -4.33227	SlogP: 2.60632	Reactive groups: 0

Topological Properties
Globularity: 0.110704	Sterimol/B1: 2.49479	Sterimol/B2: 5.89329	Sterimol/B3: 6.30118
Sterimol/B4: 6.68048	Sterimol/L: 16.6107

Surface and Volume Properties
Accessible surface: 629.66	Positive charged surface: 380.707	Negative charged surface: 248.953	Volume: 352.375
Hydrophobic surface: 540.455	Hydrophilic surface: 89.205

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.