MMsINC Database Search


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

MMsINC code: MMs01308704

Type: Neutral
Formula: C₁₅H₁₉N₂PS

SMILES:

S=P(Nc1ncccc1)(C(C)(C)C)c1ccccc1

InChI:

InChI=1/C15H19N2PS/c1-15(2,3)18(19,13-9-5-4-6-10-13)17-14-11-7-8-12-16-14/h4-12H,1-3H3,(H,16,17,19)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4635 kcal/mol

Physical Properties
Molecular Weight: 290.371 g/mol	logS: -3.7353	SlogP: 4.012	Reactive groups: 0

Topological Properties
Globularity: 0.152686	Sterimol/B1: 2.50439	Sterimol/B2: 4.10595	Sterimol/B3: 4.23554
Sterimol/B4: 6.88721	Sterimol/L: 14.5123

Surface and Volume Properties
Accessible surface: 493.474	Positive charged surface: 285.391	Negative charged surface: 208.084	Volume: 282.375
Hydrophobic surface: 389.959	Hydrophilic surface: 103.515

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.