MMsINC Database Search


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MMsINC code: MMs03674870

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₄S

SMILES:

Clc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1

InChI:

InChI=1/C20H23ClN2O4S/c21-19-7-3-2-6-16(19)14-22-20(24)15-27-17-8-10-18(11-9-17)28(25,26)23-12-4-1-5-13-23/h2-3,6-11H,1,4-5,12-15H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7403 kcal/mol

Physical Properties
Molecular Weight: 422.933 g/mol	logS: -4.77773	SlogP: 3.4762	Reactive groups: 0

Topological Properties
Globularity: 0.0367595	Sterimol/B1: 3.37824	Sterimol/B2: 4.04475	Sterimol/B3: 5.46321
Sterimol/B4: 5.50088	Sterimol/L: 20.757

Surface and Volume Properties
Accessible surface: 696.679	Positive charged surface: 400.186	Negative charged surface: 296.492	Volume: 376.75
Hydrophobic surface: 582.869	Hydrophilic surface: 113.81

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.