MMsINC Database Search


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MMsINC code: MMs01502589

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₄S

SMILES:

Clc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1

InChI:

InChI=1/C18H19ClN2O4S/c1-13-2-7-16(26(23,24)21-8-10-25-11-9-21)12-17(13)18(22)20-15-5-3-14(19)4-6-15/h2-7,12H,8-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1268 kcal/mol

Physical Properties
Molecular Weight: 394.879 g/mol	logS: -4.76812	SlogP: 2.92162	Reactive groups: 0

Topological Properties
Globularity: 0.0437561	Sterimol/B1: 2.12068	Sterimol/B2: 2.28752	Sterimol/B3: 4.90342
Sterimol/B4: 8.88038	Sterimol/L: 17.9889

Surface and Volume Properties
Accessible surface: 619.084	Positive charged surface: 351.001	Negative charged surface: 268.082	Volume: 343
Hydrophobic surface: 528.688	Hydrophilic surface: 90.396

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.