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MMsINC code: MMs01976562

Type: Neutral
Formula: C₁₆H₂₅N₃O₂S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(N2CCN(CC2)C)cc1

InChI:

InChI=1/C16H25N3O2S/c1-17-11-13-18(14-12-17)15-5-7-16(8-6-15)22(20,21)19-9-3-2-4-10-19/h5-8H,2-4,9-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.559 kcal/mol

Physical Properties
Molecular Weight: 323.461 g/mol	logS: -2.02673	SlogP: 1.613	Reactive groups: 0

Topological Properties
Globularity: 0.04781	Sterimol/B1: 3.14148	Sterimol/B2: 3.55498	Sterimol/B3: 4.23398
Sterimol/B4: 4.77574	Sterimol/L: 17.8214

Surface and Volume Properties
Accessible surface: 557.111	Positive charged surface: 429.066	Negative charged surface: 128.045	Volume: 309.875
Hydrophobic surface: 489.502	Hydrophilic surface: 67.609

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs01976563
IFLAB-ZINC00151772