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MMsINC code: MMs02932957

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₄S

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccc(S(=O)(=O)NCCCC)cc1

InChI:

InChI=1/C21H22ClN3O4S/c1-3-4-13-23-30(27,28)16-11-9-15(10-12-16)24-21(26)19-14(2)29-25-20(19)17-7-5-6-8-18(17)22/h5-12,23H,3-4,13H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0686 kcal/mol

Physical Properties
Molecular Weight: 447.943 g/mol	logS: -6.32626	SlogP: 4.63412	Reactive groups: 0

Topological Properties
Globularity: 0.0454246	Sterimol/B1: 3.88234	Sterimol/B2: 3.89868	Sterimol/B3: 5.25438
Sterimol/B4: 7.07643	Sterimol/L: 19.261

Surface and Volume Properties
Accessible surface: 729.894	Positive charged surface: 380.334	Negative charged surface: 349.56	Volume: 397.875
Hydrophobic surface: 573.368	Hydrophilic surface: 156.526

Pharmacophoric Properties
Hydrogen bond donors: 2	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.