MMsINC Database Search


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MMsINC code: MMs01918261

Type: Neutral
Formula: C₁₆H₁₉N₃OS

SMILES:

s1cccc1C(=O)Nc1ccccc1N1CCN(CC1)C

InChI:

InChI=1/C16H19N3OS/c1-18-8-10-19(11-9-18)14-6-3-2-5-13(14)17-16(20)15-7-4-12-21-15/h2-7,12H,8-11H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.107 kcal/mol

Physical Properties
Molecular Weight: 301.414 g/mol	logS: -3.13568	SlogP: 2.7522	Reactive groups: 0

Topological Properties
Globularity: 0.0910764	Sterimol/B1: 2.88759	Sterimol/B2: 3.51178	Sterimol/B3: 3.74939
Sterimol/B4: 9.24382	Sterimol/L: 14.1368

Surface and Volume Properties
Accessible surface: 536.042	Positive charged surface: 354.37	Negative charged surface: 181.672	Volume: 291.625
Hydrophobic surface: 489.613	Hydrophilic surface: 46.429

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01918262
IBS-ZINC05050347