MMsINC Database Search


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MMsINC code: MMs00204950

Type: Neutral
Formula: C₂₄H₂₃ClN₂O₃S

SMILES:

Clc1ccccc1N(S(=O)(=O)c1ccc(cc1)C)CC(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C24H23ClN2O3S/c1-18-10-12-21(13-11-18)31(29,30)27(23-9-5-4-8-22(23)25)17-24(28)26-15-14-19-6-2-3-7-20(19)16-26/h2-13H,14-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.055 kcal/mol

Physical Properties
Molecular Weight: 454.978 g/mol	logS: -6.34886	SlogP: 4.69499	Reactive groups: 0

Topological Properties
Globularity: 0.125174	Sterimol/B1: 2.41289	Sterimol/B2: 3.68622	Sterimol/B3: 5.35624
Sterimol/B4: 9.47621	Sterimol/L: 17.4289

Surface and Volume Properties
Accessible surface: 685.091	Positive charged surface: 383.278	Negative charged surface: 301.813	Volume: 411.5
Hydrophobic surface: 618.633	Hydrophilic surface: 66.458

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.