MMsINC Database Search


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

MMsINC code: MMs02033131

Type: Neutral
Formula: C₁₅H₁₄N₄S₂

SMILES:

s1c(-c2nnc(SCc3ncccc3)cc2)c(nc1C)C

InChI:

InChI=1/C15H14N4S2/c1-10-15(21-11(2)17-10)13-6-7-14(19-18-13)20-9-12-5-3-4-8-16-12/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6632 kcal/mol

Physical Properties
Molecular Weight: 314.437 g/mol	logS: -3.65419	SlogP: 4.17064	Reactive groups: 0

Topological Properties
Globularity: 0.0284244	Sterimol/B1: 2.27736	Sterimol/B2: 3.5538	Sterimol/B3: 3.73155
Sterimol/B4: 6.92264	Sterimol/L: 19.2098

Surface and Volume Properties
Accessible surface: 569.171	Positive charged surface: 326.182	Negative charged surface: 242.989	Volume: 289.75
Hydrophobic surface: 477.246	Hydrophilic surface: 91.925

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.