MMsINC Database Search


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

MMsINC code: MMs02278500

Type: Neutral
Formula: C₈H₈N₄S₂

SMILES:

s1c(nnc1Sc1ccc(N)cc1)N

InChI:

InChI=1/C8H8N4S2/c9-5-1-3-6(4-2-5)13-8-12-11-7(10)14-8/h1-4H,9H2,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2231 kcal/mol

Physical Properties
Molecular Weight: 224.312 g/mol	logS: -4.21185	SlogP: 1.8537	Reactive groups: 0

Topological Properties
Globularity: 0.0929016	Sterimol/B1: 2.45636	Sterimol/B2: 3.22211	Sterimol/B3: 3.57606
Sterimol/B4: 4.94756	Sterimol/L: 13.6008

Surface and Volume Properties
Accessible surface: 410.705	Positive charged surface: 214.341	Negative charged surface: 196.364	Volume: 190.375
Hydrophobic surface: 223.855	Hydrophilic surface: 186.85

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.