MMsINC Database Search


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

MMsINC code: MMs02173084

Type: Neutral
Formula: C₁₅H₂₂N₂S

SMILES:

S(\C(=N/C)\NC1CCCCC1)Cc1ccccc1

InChI:

InChI=1/C15H22N2S/c1-16-15(17-14-10-6-3-7-11-14)18-12-13-8-4-2-5-9-13/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)=23.1039 kcal/mol

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

Topological Properties
Globularity: 0.0938664	Sterimol/B1: 2.27379	Sterimol/B2: 3.09618	Sterimol/B3: 4.34998
Sterimol/B4: 7.59827	Sterimol/L: 16.0958

Surface and Volume Properties
Accessible surface: 535.2	Positive charged surface: 387.418	Negative charged surface: 147.782	Volume: 279.125
Hydrophobic surface: 496.222	Hydrophilic surface: 38.978

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.