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MMsINC code: MMs01502416

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₄S

SMILES:

Clc1cc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2)ccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6132 kcal/mol

Physical Properties
Molecular Weight: 394.879 g/mol	logS: -4.45467	SlogP: 2.92162	Reactive groups: 0

Topological Properties
Globularity: 0.0290262	Sterimol/B1: 3.09261	Sterimol/B2: 3.72348	Sterimol/B3: 4.32829
Sterimol/B4: 7.20055	Sterimol/L: 18.4699

Surface and Volume Properties
Accessible surface: 626.559	Positive charged surface: 356.324	Negative charged surface: 270.235	Volume: 343.75
Hydrophobic surface: 521.542	Hydrophilic surface: 105.017

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.