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MMsINC code: MMs02612217

Type: Neutral
Formula: C₁₉H₂₂ClN₃O₃S

SMILES:

Clc1ccccc1C(=O)Nc1cc(S(=O)(=O)C)ccc1N1CCN(CC1)C

InChI:

InChI=1/C19H22ClN3O3S/c1-22-9-11-23(12-10-22)18-8-7-14(27(2,25)26)13-17(18)21-19(24)15-5-3-4-6-16(15)20/h3-8,13H,9-12H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.027 kcal/mol

Physical Properties
Molecular Weight: 407.922 g/mol	logS: -4.20399	SlogP: 2.7476	Reactive groups: 0

Topological Properties
Globularity: 0.0961581	Sterimol/B1: 3.37795	Sterimol/B2: 4.01328	Sterimol/B3: 6.60581
Sterimol/B4: 8.19693	Sterimol/L: 14.504

Surface and Volume Properties
Accessible surface: 648.094	Positive charged surface: 393.776	Negative charged surface: 254.318	Volume: 364.125
Hydrophobic surface: 551.934	Hydrophilic surface: 96.16

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

MMs02612218
PEAKDALE-ZINC01501350