MMsINC Database Search


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MMsINC code: MMs01253867

Type: Neutral
Formula: C₁₇H₂₅ClN₂O₅S

SMILES:

Clc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NC(C(C)C)C

InChI:

InChI=1/C17H25ClN2O5S/c1-12(2)13(3)19-17(21)11-25-16-5-4-14(10-15(16)18)26(22,23)20-6-8-24-9-7-20/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9465 kcal/mol

Physical Properties
Molecular Weight: 404.915 g/mol	logS: -3.60512	SlogP: 1.9004	Reactive groups: 0

Topological Properties
Globularity: 0.0386318	Sterimol/B1: 3.28245	Sterimol/B2: 3.89264	Sterimol/B3: 4.73464
Sterimol/B4: 6.09426	Sterimol/L: 19.5466

Surface and Volume Properties
Accessible surface: 664.073	Positive charged surface: 417.753	Negative charged surface: 246.32	Volume: 360.875
Hydrophobic surface: 496.17	Hydrophilic surface: 167.903

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.