MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02402531

Type: Neutral
Formula: C₁₅H₂₂N₂S

SMILES:

S(\C(=N\C1CCCCC1)\NCc1ccccc1)C

InChI:

InChI=1/C15H22N2S/c1-18-15(17-14-10-6-3-7-11-14)16-12-13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5356 kcal/mol

Physical Properties
Molecular Weight: 262.421 g/mol	logS: -4.14476	SlogP: 4.0943	Reactive groups: 0

Topological Properties
Globularity: 0.0731829	Sterimol/B1: 2.3567	Sterimol/B2: 2.66685	Sterimol/B3: 4.52351
Sterimol/B4: 7.09368	Sterimol/L: 16.1058

Surface and Volume Properties
Accessible surface: 527.467	Positive charged surface: 348.265	Negative charged surface: 179.202	Volume: 274.875
Hydrophobic surface: 468.865	Hydrophilic surface: 58.602

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.