MMsINC Database Search


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MMsINC code: MMs00185669

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₃S

SMILES:

Clc1ccc(N(S(=O)(=O)c2ccccc2)CC(=O)NCc2ccccc2C)cc1

InChI:

InChI=1/C22H21ClN2O3S/c1-17-7-5-6-8-18(17)15-24-22(26)16-25(20-13-11-19(23)12-14-20)29(27,28)21-9-3-2-4-10-21/h2-14H,15-16H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3837 kcal/mol

Physical Properties
Molecular Weight: 428.94 g/mol	logS: -6.27098	SlogP: 4.42652	Reactive groups: 0

Topological Properties
Globularity: 0.116598	Sterimol/B1: 2.82843	Sterimol/B2: 4.55777	Sterimol/B3: 5.89977
Sterimol/B4: 8.54366	Sterimol/L: 15.9019

Surface and Volume Properties
Accessible surface: 672.965	Positive charged surface: 330.81	Negative charged surface: 342.156	Volume: 391.5
Hydrophobic surface: 584.558	Hydrophilic surface: 88.407

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.