MMsINC Database Search


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MMsINC code: MMs00145556

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₄S

SMILES:

Clc1ccc(cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1

InChI:

InChI=1/C17H17ClN2O4S/c18-14-3-1-13(2-4-14)17(21)19-15-5-7-16(8-6-15)25(22,23)20-9-11-24-12-10-20/h1-8H,9-12H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7108 kcal/mol

Physical Properties
Molecular Weight: 380.852 g/mol	logS: -4.2942	SlogP: 2.6132	Reactive groups: 0

Topological Properties
Globularity: 0.0378815	Sterimol/B1: 2.44088	Sterimol/B2: 3.55375	Sterimol/B3: 3.9871
Sterimol/B4: 5.07607	Sterimol/L: 19.3598

Surface and Volume Properties
Accessible surface: 599.996	Positive charged surface: 327.868	Negative charged surface: 272.128	Volume: 324.25
Hydrophobic surface: 493.999	Hydrophilic surface: 105.997

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.