MMsINC Database Search


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MMsINC code: MMs01236213

Type: Neutral
Formula: C₁₉H₁₇ClN₄O₄S

SMILES:

Clc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1C

InChI:

InChI=1/C19H17ClN4O4S/c1-13-11-15(5-8-17(13)20)28-12-18(25)23-14-3-6-16(7-4-14)29(26,27)24-19-21-9-2-10-22-19/h2-11H,12H2,1H3,(H,23,25)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0575 kcal/mol

Physical Properties
Molecular Weight: 432.888 g/mol	logS: -5.49289	SlogP: 3.25672	Reactive groups: 0

Topological Properties
Globularity: 0.0209903	Sterimol/B1: 3.17496	Sterimol/B2: 4.086	Sterimol/B3: 4.13409
Sterimol/B4: 5.99349	Sterimol/L: 21.341

Surface and Volume Properties
Accessible surface: 674.37	Positive charged surface: 371.429	Negative charged surface: 302.941	Volume: 365.75
Hydrophobic surface: 507.179	Hydrophilic surface: 167.191

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.