MMsINC Database Search


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

MMsINC code: MMs01709331

Type: Neutral
Formula: C₂₀H₂₀N₆OS

SMILES:

s1c(nnc1NC(=O)c1cc(nc2n(ncc12)C(C)C)-c1ccccc1)CC

InChI:

InChI=1/C20H20N6OS/c1-4-17-24-25-20(28-17)23-19(27)14-10-16(13-8-6-5-7-9-13)22-18-15(14)11-21-26(18)12(2)3/h5-12H,4H2,1-3H3,(H,23,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.703 kcal/mol

Physical Properties
Molecular Weight: 392.487 g/mol	logS: -6.69239	SlogP: 4.44087	Reactive groups: 0

Topological Properties
Globularity: 0.0278077	Sterimol/B1: 2.80286	Sterimol/B2: 4.44025	Sterimol/B3: 4.98684
Sterimol/B4: 8.3132	Sterimol/L: 18.5185

Surface and Volume Properties
Accessible surface: 673.056	Positive charged surface: 398.029	Negative charged surface: 264.908	Volume: 369.75
Hydrophobic surface: 504.093	Hydrophilic surface: 168.963

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.