MMsINC Database Search


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MMsINC code: MMs00196940

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₄S

SMILES:

Clc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC(=O)C(C)C)cc1

InChI:

InChI=1/C17H17ClN2O4S/c1-11(2)16(21)20-25(23,24)13-9-7-12(8-10-13)19-17(22)14-5-3-4-6-15(14)18/h3-11H,1-2H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4617 kcal/mol

Physical Properties
Molecular Weight: 380.852 g/mol	logS: -4.92524	SlogP: 3.0532	Reactive groups: 0

Topological Properties
Globularity: 0.0643995	Sterimol/B1: 2.04104	Sterimol/B2: 3.37808	Sterimol/B3: 5.79952
Sterimol/B4: 6.40801	Sterimol/L: 17.3571

Surface and Volume Properties
Accessible surface: 606.238	Positive charged surface: 305.625	Negative charged surface: 300.613	Volume: 326.25
Hydrophobic surface: 446.052	Hydrophilic surface: 160.186

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.