MMsINC Database Search


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MMsINC code: MMs03812118

Type: Neutral
Formula: C₁₆H₂₁N₃O₂S

SMILES:

s1cc(nc1C(N)CCC)C(=O)NCc1ccccc1OC

InChI:

InChI=1/C16H21N3O2S/c1-3-6-12(17)16-19-13(10-22-16)15(20)18-9-11-7-4-5-8-14(11)21-2/h4-5,7-8,10,12H,3,6,9,17H2,1-2H3,(H,18,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2105 kcal/mol

Physical Properties
Molecular Weight: 319.429 g/mol	logS: -2.91278	SlogP: 3.2435	Reactive groups: 0

Topological Properties
Globularity: 0.120102	Sterimol/B1: 2.25655	Sterimol/B2: 4.13394	Sterimol/B3: 5.01881
Sterimol/B4: 8.07294	Sterimol/L: 14.7859

Surface and Volume Properties
Accessible surface: 605.591	Positive charged surface: 403.006	Negative charged surface: 202.585	Volume: 309.625
Hydrophobic surface: 474.086	Hydrophilic surface: 131.505

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.