MMsINC Database Search


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MMsINC code: MMs01404776

Type: Neutral
Formula: C₂₁H₂₃Cl₂N₃O₄S

SMILES:

Clc1cc(Cl)c(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C21H23Cl2N3O4S/c22-18-15-19(23)20(31(28,29)26-10-12-30-13-11-26)14-17(18)21(27)25-8-6-24(7-9-25)16-4-2-1-3-5-16/h1-5,14-15H,6-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.879 kcal/mol

Physical Properties
Molecular Weight: 484.404 g/mol	logS: -4.96923	SlogP: 2.9767	Reactive groups: 0

Topological Properties
Globularity: 0.0778041	Sterimol/B1: 3.37315	Sterimol/B2: 4.12105	Sterimol/B3: 5.01173
Sterimol/B4: 7.70392	Sterimol/L: 19.2791

Surface and Volume Properties
Accessible surface: 687.951	Positive charged surface: 408.25	Negative charged surface: 279.701	Volume: 408.5
Hydrophobic surface: 587.206	Hydrophilic surface: 100.745

Pharmacophoric Properties
Hydrogen bond donors: 0	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.