MMsINC Database Search


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MMsINC code: MMs01628323

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₄S₂

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCOCC1)C(=O)NCc1sccc1

InChI:

InChI=1/C16H17ClN2O4S2/c17-14-4-3-12(16(20)18-11-13-2-1-9-24-13)10-15(14)25(21,22)19-5-7-23-8-6-19/h1-4,9-10H,5-8,11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7114 kcal/mol

Physical Properties
Molecular Weight: 400.907 g/mol	logS: -4.04491	SlogP: 2.6188	Reactive groups: 0

Topological Properties
Globularity: 0.0523891	Sterimol/B1: 2.45454	Sterimol/B2: 4.12799	Sterimol/B3: 4.75511
Sterimol/B4: 5.41615	Sterimol/L: 18.4208

Surface and Volume Properties
Accessible surface: 604.415	Positive charged surface: 328.066	Negative charged surface: 276.35	Volume: 332.625
Hydrophobic surface: 490.363	Hydrophilic surface: 114.052

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.