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MMsINC code: MMs01412165

Type: Ionized
Formula: C₁₇H₁₇ClN₃O₄S-

SMILES:

Clc1ccc(cc1S(=O)([O-])=[NH])C(=O)Nc1ccccc1N1CCOCC1

InChI:

InChI=1/C17H18ClN3O4S/c18-13-6-5-12(11-16(13)26(19,23)24)17(22)20-14-3-1-2-4-15(14)21-7-9-25-10-8-21/h1-6,11H,7-10H2,(H3,19,20,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.644 kcal/mol

Physical Properties
Molecular Weight: 394.859 g/mol	logS: -4.55905	SlogP: 2.4005	Reactive groups: 0

Topological Properties
Globularity: 0.0821103	Sterimol/B1: 2.54655	Sterimol/B2: 3.16927	Sterimol/B3: 4.00284
Sterimol/B4: 8.59148	Sterimol/L: 15.4295

Surface and Volume Properties
Accessible surface: 586.177	Positive charged surface: 295.695	Negative charged surface: 290.482	Volume: 337.375
Hydrophobic surface: 427.836	Hydrophilic surface: 158.341

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

MMs01412164
ENAMINE-ZINC03388507