MMsINC Database Search


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

MMsINC code: MMs03430803

Type: Neutral
Formula: C₉H₁₆N₄S

SMILES:

SCC(NCc1cnc(nc1N)C)C

InChI:

InChI=1/C9H16N4S/c1-6(5-14)11-3-8-4-12-7(2)13-9(8)10/h4,6,11,14H,3,5H2,1-2H3,(H2,10,12,13)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2277 kcal/mol

Physical Properties
Molecular Weight: 212.321 g/mol	logS: -1.36834	SlogP: 1.04152	Reactive groups: 1

Topological Properties
Globularity: 0.0826474	Sterimol/B1: 2.68422	Sterimol/B2: 3.84649	Sterimol/B3: 4.35794
Sterimol/B4: 4.62532	Sterimol/L: 13.125

Surface and Volume Properties
Accessible surface: 438.854	Positive charged surface: 310.209	Negative charged surface: 128.646	Volume: 210.75
Hydrophobic surface: 269.147	Hydrophilic surface: 169.707

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.