MMsINC Database Search


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MMsINC code: MMs03611246

Type: Neutral
Formula: C₂₀H₂₆N₂OS

SMILES:

S(\C(=N\Cc1ccccc1)\N(Cc1ccc(O)cc1)CCCC)C

InChI:

InChI=1/C20H26N2OS/c1-3-4-14-22(16-18-10-12-19(23)13-11-18)20(24-2)21-15-17-8-6-5-7-9-17/h5-13,23H,3-4,14-16H2,1-2H3/b21-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11901.1 kcal/mol

Physical Properties
Molecular Weight: 342.507 g/mol	logS: -5.01778	SlogP: 5.4463	Reactive groups: 0

Topological Properties
Globularity: 0.149672	Sterimol/B1: 2.32887	Sterimol/B2: 3.81388	Sterimol/B3: 4.97988
Sterimol/B4: 10.6257	Sterimol/L: 15.7192

Surface and Volume Properties
Accessible surface: 633.37	Positive charged surface: 398.027	Negative charged surface: 235.343	Volume: 357.125
Hydrophobic surface: 516.254	Hydrophilic surface: 117.116

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.