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MMsINC code: MMs00444482

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃S₂

SMILES:

Clc1cc(NC(=O)c2scc(S(=O)(=O)N3CCCCCC3)c2)ccc1

InChI:

InChI=1/C17H19ClN2O3S2/c18-13-6-5-7-14(10-13)19-17(21)16-11-15(12-24-16)25(22,23)20-8-3-1-2-4-9-20/h5-7,10-12H,1-4,8-9H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0954 kcal/mol

Physical Properties
Molecular Weight: 398.935 g/mol	logS: -4.76531	SlogP: 4.2185	Reactive groups: 0

Topological Properties
Globularity: 0.033185	Sterimol/B1: 3.3997	Sterimol/B2: 4.08548	Sterimol/B3: 4.48481
Sterimol/B4: 5.87655	Sterimol/L: 18.3096

Surface and Volume Properties
Accessible surface: 604.652	Positive charged surface: 302.06	Negative charged surface: 302.592	Volume: 341.375
Hydrophobic surface: 517.375	Hydrophilic surface: 87.277

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.