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MMsINC code: MMs01412164

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)N)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,(H,20,22)(H2,19,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.765 kcal/mol

Physical Properties
Molecular Weight: 395.867 g/mol	logS: -4.53466	SlogP: 2.0763	Reactive groups: 0

Topological Properties
Globularity: 0.0709973	Sterimol/B1: 2.55617	Sterimol/B2: 3.16655	Sterimol/B3: 4.23755
Sterimol/B4: 8.30281	Sterimol/L: 15.2487

Surface and Volume Properties
Accessible surface: 601.659	Positive charged surface: 344.314	Negative charged surface: 257.345	Volume: 332
Hydrophobic surface: 429.893	Hydrophilic surface: 171.766

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01412165
ENAMINE-ZINC03388507