MMsINC Database Search


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MMsINC code: MMs00197891

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(=O)Nc1cc(O)ccc1

InChI:

InChI=1/C17H19ClN2O4S/c1-3-20(4-2)25(23,24)16-10-12(8-9-15(16)18)17(22)19-13-6-5-7-14(21)11-13/h5-11,21H,3-4H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2131 kcal/mol

Physical Properties
Molecular Weight: 382.868 g/mol	logS: -4.29519	SlogP: 3.3284	Reactive groups: 0

Topological Properties
Globularity: 0.0434395	Sterimol/B1: 2.30512	Sterimol/B2: 4.00994	Sterimol/B3: 5.67715
Sterimol/B4: 6.36158	Sterimol/L: 16.8878

Surface and Volume Properties
Accessible surface: 595.647	Positive charged surface: 324.875	Negative charged surface: 270.772	Volume: 330.75
Hydrophobic surface: 415.378	Hydrophilic surface: 180.269

Pharmacophoric Properties
Hydrogen bond donors: 2	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.