MMsINC Database Search


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MMsINC code: MMs03038579

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₄S

SMILES:

Clc1ccc(cc1)-c1[nH]c2c(cc(S(=O)(=O)N3CCOCC3)cc2)c1C=O

InChI:

InChI=1/C19H17ClN2O4S/c20-14-3-1-13(2-4-14)19-17(12-23)16-11-15(5-6-18(16)21-19)27(24,25)22-7-9-26-10-8-22/h1-6,11-12,21H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4588 kcal/mol

Physical Properties
Molecular Weight: 404.874 g/mol	logS: -5.0154	SlogP: 3.3217	Reactive groups: 1

Topological Properties
Globularity: 0.0435533	Sterimol/B1: 3.46638	Sterimol/B2: 3.98936	Sterimol/B3: 4.03167
Sterimol/B4: 5.46443	Sterimol/L: 18.9373

Surface and Volume Properties
Accessible surface: 614.848	Positive charged surface: 344.394	Negative charged surface: 265.118	Volume: 345
Hydrophobic surface: 478.973	Hydrophilic surface: 135.875

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.