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MMsINC code: MMs01604924

Type: Tautomer
Formula: C₁₆H₁₉N₃O₃S₂

SMILES:

S(CC(=O)NC1CCS(=O)(=O)C1)c1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C16H19N3O3S2/c1-19-14(12-5-3-2-4-6-12)9-17-16(19)23-10-15(20)18-13-7-8-24(21,22)11-13/h2-6,9,13H,7-8,10-11H2,1H3,(H,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1205 kcal/mol

Physical Properties
Molecular Weight: 365.478 g/mol	logS: -4.53578	SlogP: 1.8417	Reactive groups: 0

Topological Properties
Globularity: 0.0217333	Sterimol/B1: 2.0628	Sterimol/B2: 3.49414	Sterimol/B3: 3.77287
Sterimol/B4: 6.11621	Sterimol/L: 20.2409

Surface and Volume Properties
Accessible surface: 609.089	Positive charged surface: 370.085	Negative charged surface: 239.004	Volume: 323.375
Hydrophobic surface: 439.382	Hydrophilic surface: 169.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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

search links for this molecule:

Parent related molecule:

MMs01604923
ENAMINE-ZINC05263828