MMsINC Database Search


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

MMsINC code: MMs02816997

Type: Neutral
Formula: C₁₁H₈N₄S₂

SMILES:

S1c2c(ncnc2N)N(c2ccccc2)C1=S

InChI:

InChI=1/C11H8N4S2/c12-9-8-10(14-6-13-9)15(11(16)17-8)7-4-2-1-3-5-7/h1-6H,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9506 kcal/mol

Physical Properties
Molecular Weight: 260.345 g/mol	logS: -4.65349	SlogP: 2.5875	Reactive groups: 0

Topological Properties
Globularity: 0.082335	Sterimol/B1: 3.18914	Sterimol/B2: 3.38665	Sterimol/B3: 4.05465
Sterimol/B4: 6.16177	Sterimol/L: 13.2581

Surface and Volume Properties
Accessible surface: 437.898	Positive charged surface: 234.089	Negative charged surface: 203.809	Volume: 222.75
Hydrophobic surface: 199.222	Hydrophilic surface: 238.676

Pharmacophoric Properties
Hydrogen bond donors: 1	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.