MMsINC Database Search


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

MMsINC code: MMs00727895

Type: Neutral
Formula: C₁₆H₂₂N₄OS

SMILES:

S(CCOc1cc(ccc1C(C)C)C)c1nc(N)cc(n1)N

InChI:

InChI=1/C16H22N4OS/c1-10(2)12-5-4-11(3)8-13(12)21-6-7-22-16-19-14(17)9-15(18)20-16/h4-5,8-10H,6-7H2,1-3H3,(H4,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1237 kcal/mol

Physical Properties
Molecular Weight: 318.445 g/mol	logS: -5.48471	SlogP: 3.24392	Reactive groups: 0

Topological Properties
Globularity: 0.0273627	Sterimol/B1: 2.06763	Sterimol/B2: 3.62158	Sterimol/B3: 3.62705
Sterimol/B4: 8.80316	Sterimol/L: 17.248

Surface and Volume Properties
Accessible surface: 613.986	Positive charged surface: 416.277	Negative charged surface: 197.709	Volume: 314.25
Hydrophobic surface: 356.704	Hydrophilic surface: 257.282

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.