MMsINC Database Search


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

MMsINC code: MMs03427243

Type: Neutral
Formula: C₂₀H₂₄N₄S

SMILES:

S(c1c2c(nc(nc2N)N)ccc1)c1ccc(cc1)CCCCCC

InChI:

InChI=1/C20H24N4S/c1-2-3-4-5-7-14-10-12-15(13-11-14)25-17-9-6-8-16-18(17)19(21)24-20(22)23-16/h6,8-13H,2-5,7H2,1H3,(H4,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4298 kcal/mol

Physical Properties
Molecular Weight: 352.506 g/mol	logS: -8.38446	SlogP: 5.06817	Reactive groups: 0

Topological Properties
Globularity: 0.0228908	Sterimol/B1: 3.44143	Sterimol/B2: 3.67215	Sterimol/B3: 3.87972
Sterimol/B4: 5.82497	Sterimol/L: 22.39

Surface and Volume Properties
Accessible surface: 654.14	Positive charged surface: 453.903	Negative charged surface: 194.938	Volume: 351.75
Hydrophobic surface: 437.987	Hydrophilic surface: 216.153

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.