MMsINC Database Search


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MMsINC code: MMs00538550

Type: Ionized
Formula: C₁₈H₁₉ClNO₅S-

SMILES:

Clc1ccc(S(=O)(=O)NC(CC(=O)[O-])c2ccc(OCCC)cc2)cc1

InChI:

InChI=1/C18H20ClNO5S/c1-2-11-25-15-7-3-13(4-8-15)17(12-18(21)22)20-26(23,24)16-9-5-14(19)6-10-16/h3-10,17,20H,2,11-12H2,1H3,(H,21,22)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.64806 kcal/mol

Physical Properties
Molecular Weight: 396.871 g/mol	logS: -4.44262	SlogP: 2.3839	Reactive groups: 0

Topological Properties
Globularity: 0.0777134	Sterimol/B1: 4.37567	Sterimol/B2: 4.44184	Sterimol/B3: 4.66497
Sterimol/B4: 5.80644	Sterimol/L: 18.6177

Surface and Volume Properties
Accessible surface: 630.172	Positive charged surface: 319.967	Negative charged surface: 310.205	Volume: 350.375
Hydrophobic surface: 465.014	Hydrophilic surface: 165.158

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00538549
CHEMBLOCK-ZINC03623677