MMsINC Database Search


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MMsINC code: MMs00162708

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₄S

SMILES:

Clc1ccc(cc1)CNC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1

InChI:

InChI=1/C20H23ClN2O4S/c1-27-18-6-8-19(9-7-18)28(25,26)23-12-10-16(11-13-23)20(24)22-14-15-2-4-17(21)5-3-15/h2-9,16H,10-14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9261 kcal/mol

Physical Properties
Molecular Weight: 422.933 g/mol	logS: -4.33244	SlogP: 3.3321	Reactive groups: 0

Topological Properties
Globularity: 0.107564	Sterimol/B1: 2.53753	Sterimol/B2: 3.1671	Sterimol/B3: 5.25067
Sterimol/B4: 8.73504	Sterimol/L: 18.7855

Surface and Volume Properties
Accessible surface: 677.094	Positive charged surface: 400.237	Negative charged surface: 276.857	Volume: 378.875
Hydrophobic surface: 567.512	Hydrophilic surface: 109.582

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.