MMsINC Database Search


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MMsINC code: MMs00196600

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₅S

SMILES:

Clc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C19H19ClN2O5S/c1-13(23)14-2-4-15(5-3-14)21-19(24)17-12-16(6-7-18(17)20)28(25,26)22-8-10-27-11-9-22/h2-7,12H,8-11H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.468 kcal/mol

Physical Properties
Molecular Weight: 422.889 g/mol	logS: -4.60647	SlogP: 2.8158	Reactive groups: 0

Topological Properties
Globularity: 0.0466613	Sterimol/B1: 3.72288	Sterimol/B2: 3.72839	Sterimol/B3: 3.85872
Sterimol/B4: 8.24152	Sterimol/L: 18.911

Surface and Volume Properties
Accessible surface: 645.469	Positive charged surface: 365.868	Negative charged surface: 279.601	Volume: 358.25
Hydrophobic surface: 506.939	Hydrophilic surface: 138.53

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.