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MMsINC code: MMs00408600

Type: Neutral
Formula: C₁₇H₂₃ClN₂O₄S

SMILES:

Clc1cc(S(=O)(=O)N2CC(CCC2)C(=O)NC2CC2)ccc1OCC

InChI:

InChI=1/C17H23ClN2O4S/c1-2-24-16-8-7-14(10-15(16)18)25(22,23)20-9-3-4-12(11-20)17(21)19-13-5-6-13/h7-8,10,12-13H,2-6,9,11H2,1H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6169 kcal/mol

Physical Properties
Molecular Weight: 386.9 g/mol	logS: -3.44413	SlogP: 2.418	Reactive groups: 0

Topological Properties
Globularity: 0.115119	Sterimol/B1: 2.53942	Sterimol/B2: 3.67729	Sterimol/B3: 5.1206
Sterimol/B4: 9.17466	Sterimol/L: 16.3682

Surface and Volume Properties
Accessible surface: 634.423	Positive charged surface: 378.816	Negative charged surface: 255.607	Volume: 343.5
Hydrophobic surface: 469.876	Hydrophilic surface: 164.547

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.