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MMsINC code: MMs00312773

Type: Neutral
Formula: C₁₆H₂₁N₃OS

SMILES:

S(CCN1CCCCC1)C1=Nc2c(cccc2)C(=O)N1C

InChI:

InChI=1/C16H21N3OS/c1-18-15(20)13-7-3-4-8-14(13)17-16(18)21-12-11-19-9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1255 kcal/mol

Physical Properties
Molecular Weight: 303.43 g/mol	logS: -3.78534	SlogP: 2.9788	Reactive groups: 0

Topological Properties
Globularity: 0.033087	Sterimol/B1: 1.969	Sterimol/B2: 2.9845	Sterimol/B3: 3.45442
Sterimol/B4: 8.92075	Sterimol/L: 15.774

Surface and Volume Properties
Accessible surface: 553.002	Positive charged surface: 401.895	Negative charged surface: 151.106	Volume: 298.5
Hydrophobic surface: 482.661	Hydrophilic surface: 70.341

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

MMs00312774
ASINEX-ZINC04161549