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MMsINC code: MMs00164523

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₄S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.262 kcal/mol

Physical Properties
Molecular Weight: 447.943 g/mol	logS: -6.26369	SlogP: 4.63252	Reactive groups: 0

Topological Properties
Globularity: 0.0815631	Sterimol/B1: 2.28549	Sterimol/B2: 4.50127	Sterimol/B3: 4.852
Sterimol/B4: 10.2224	Sterimol/L: 16.8519

Surface and Volume Properties
Accessible surface: 684.64	Positive charged surface: 339.141	Negative charged surface: 345.499	Volume: 392.625
Hydrophobic surface: 520.14	Hydrophilic surface: 164.5

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.