MMsINC Database Search


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MMsINC code: MMs00165607

Type: Neutral
Formula: C₁₇H₂₃ClN₂O₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCOCC1)C(=O)NC1CCCCC1

InChI:

InChI=1/C17H23ClN2O4S/c18-15-7-6-13(17(21)19-14-4-2-1-3-5-14)12-16(15)25(22,23)20-8-10-24-11-9-20/h6-7,12,14H,1-5,8-11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7558 kcal/mol

Physical Properties
Molecular Weight: 386.9 g/mol	logS: -3.94148	SlogP: 2.4234	Reactive groups: 0

Topological Properties
Globularity: 0.0500037	Sterimol/B1: 3.17413	Sterimol/B2: 3.5719	Sterimol/B3: 4.33745
Sterimol/B4: 6.19768	Sterimol/L: 18.4259

Surface and Volume Properties
Accessible surface: 608.006	Positive charged surface: 401.453	Negative charged surface: 206.552	Volume: 337.625
Hydrophobic surface: 507.601	Hydrophilic surface: 100.405

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.