MMsINC Database Search


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

MMsINC code: MMs01053264

Type: Neutral
Formula: C₁₉H₂₂N₄OS

SMILES:

S(C(CC)C(=O)Nc1c(cccc1C)CC)c1[nH]c2cccnc2n1

InChI:

InChI=1/C19H22N4OS/c1-4-13-9-6-8-12(3)16(13)22-18(24)15(5-2)25-19-21-14-10-7-11-20-17(14)23-19/h6-11,15H,4-5H2,1-3H3,(H,22,24)(H,20,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.899 kcal/mol

Physical Properties
Molecular Weight: 354.478 g/mol	logS: -6.76821	SlogP: 4.33809	Reactive groups: 0

Topological Properties
Globularity: 0.0958016	Sterimol/B1: 3.77355	Sterimol/B2: 3.85369	Sterimol/B3: 6.16907
Sterimol/B4: 6.6097	Sterimol/L: 15.2434

Surface and Volume Properties
Accessible surface: 599.831	Positive charged surface: 381.191	Negative charged surface: 218.64	Volume: 342.5
Hydrophobic surface: 456.283	Hydrophilic surface: 143.548

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.