MMsINC Database Search


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MMsINC code: MMs01428816

Type: Tautomer
Formula: C₁₅H₂₀ClN₃O₃S

SMILES:

ClCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CCC

InChI:

InChI=1/C15H20ClN3O3S/c1-2-5-19-14-4-3-12(10-13(14)17-15(19)11-16)23(20,21)18-6-8-22-9-7-18/h3-4,10H,2,5-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7069 kcal/mol

Physical Properties
Molecular Weight: 357.862 g/mol	logS: -3.00327	SlogP: 2.7388	Reactive groups: 1

Topological Properties
Globularity: 0.0507874	Sterimol/B1: 2.35812	Sterimol/B2: 2.96664	Sterimol/B3: 4.22301
Sterimol/B4: 6.89584	Sterimol/L: 15.7923

Surface and Volume Properties
Accessible surface: 573.887	Positive charged surface: 364.328	Negative charged surface: 209.559	Volume: 314.125
Hydrophobic surface: 388.27	Hydrophilic surface: 185.617

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01428815
ENAMINE-ZINC03415982