MMsINC Database Search


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

MMsINC code: MMs03202108

Type: Neutral
Formula: C₈H₁₄N₄S₂

SMILES:

S(Cc1[nH]cnc1)CCN/C(/S)=N/C

InChI:

InChI=1/C8H14N4S2/c1-9-8(13)11-2-3-14-5-7-4-10-6-12-7/h4,6H,2-3,5H2,1H3,(H,10,12)(H2,9,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3202 kcal/mol

Physical Properties
Molecular Weight: 230.36 g/mol	logS: -2.41922	SlogP: 1.4145	Reactive groups: 0

Topological Properties
Globularity: 0.0395737	Sterimol/B1: 3.07247	Sterimol/B2: 3.17089	Sterimol/B3: 3.73595
Sterimol/B4: 3.96299	Sterimol/L: 16.6574

Surface and Volume Properties
Accessible surface: 470.423	Positive charged surface: 350.593	Negative charged surface: 119.83	Volume: 213.625
Hydrophobic surface: 289.919	Hydrophilic surface: 180.504

Pharmacophoric Properties
Hydrogen bond donors: 3	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.