MMsINC Database Search


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MMsINC code: MMs00343346

Type: Neutral
Formula: C₁₆H₂₀N₂OS

SMILES:

s1cccc1C(=O)NCCNCc1ccc(cc1)CC

InChI:

InChI=1/C16H20N2OS/c1-2-13-5-7-14(8-6-13)12-17-9-10-18-16(19)15-4-3-11-20-15/h3-8,11,17H,2,9-10,12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3355 kcal/mol

Physical Properties
Molecular Weight: 288.415 g/mol	logS: -3.86166	SlogP: 3.09647	Reactive groups: 0

Topological Properties
Globularity: 0.029783	Sterimol/B1: 3.42535	Sterimol/B2: 3.63248	Sterimol/B3: 3.63698
Sterimol/B4: 3.93152	Sterimol/L: 20.7433

Surface and Volume Properties
Accessible surface: 582.622	Positive charged surface: 347.882	Negative charged surface: 234.74	Volume: 294.25
Hydrophobic surface: 490.87	Hydrophilic surface: 91.752

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00343347
ASINEX-ZINC04498122