MMsINC Database Search


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

MMsINC code: MMs02742516

Type: Neutral
Formula: C₁₈H₁₆N₆OS₂

SMILES:

s1c2c(nc1NC(=O)CSc1nnc(n1CC)-c1cccnc1)cccc2

InChI:

InChI=1/C18H16N6OS2/c1-2-24-16(12-6-5-9-19-10-12)22-23-18(24)26-11-15(25)21-17-20-13-7-3-4-8-14(13)27-17/h3-10H,2,11H2,1H3,(H,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.831 kcal/mol

Physical Properties
Molecular Weight: 396.499 g/mol	logS: -6.53854	SlogP: 3.9669	Reactive groups: 0

Topological Properties
Globularity: 0.00730142	Sterimol/B1: 2.13401	Sterimol/B2: 2.51748	Sterimol/B3: 3.43404
Sterimol/B4: 6.80063	Sterimol/L: 22.4506

Surface and Volume Properties
Accessible surface: 646.476	Positive charged surface: 391.516	Negative charged surface: 254.96	Volume: 346.625
Hydrophobic surface: 460.669	Hydrophilic surface: 185.807

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.