MMsINC Database Search


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MMsINC code: MMs03684273

Type: Neutral
Formula: C₁₇H₂₅ClN₂O₄S

SMILES:

Clc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)NCC(C)C

InChI:

InChI=1/C17H25ClN2O4S/c1-13(2)11-19-17(21)12-24-16-7-6-14(10-15(16)18)25(22,23)20-8-4-3-5-9-20/h6-7,10,13H,3-5,8-9,11-12H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.201 kcal/mol

Physical Properties
Molecular Weight: 388.916 g/mol	logS: -3.74058	SlogP: 2.6656	Reactive groups: 0

Topological Properties
Globularity: 0.0382933	Sterimol/B1: 3.32943	Sterimol/B2: 3.35914	Sterimol/B3: 4.71292
Sterimol/B4: 6.95062	Sterimol/L: 20.2459

Surface and Volume Properties
Accessible surface: 658.064	Positive charged surface: 410.296	Negative charged surface: 247.768	Volume: 351.375
Hydrophobic surface: 511.317	Hydrophilic surface: 146.747

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.