MMsINC Database Search


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

MMsINC code: MMs00643356

Type: Neutral
Formula: C₁₈H₂₂N₄S₂

SMILES:

s1c(-c2nc(sc2)Nc2ccc(N(CC)CC)cc2)c(nc1C)C

InChI:

InChI=1/C18H22N4S2/c1-5-22(6-2)15-9-7-14(8-10-15)20-18-21-16(11-23-18)17-12(3)19-13(4)24-17/h7-11H,5-6H2,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9855 kcal/mol

Physical Properties
Molecular Weight: 358.534 g/mol	logS: -4.59769	SlogP: 5.47324	Reactive groups: 0

Topological Properties
Globularity: 0.0178765	Sterimol/B1: 2.52734	Sterimol/B2: 2.73716	Sterimol/B3: 3.34505
Sterimol/B4: 6.65746	Sterimol/L: 19.676

Surface and Volume Properties
Accessible surface: 627	Positive charged surface: 389.323	Negative charged surface: 237.677	Volume: 346.625
Hydrophobic surface: 517.809	Hydrophilic surface: 109.191

Pharmacophoric Properties
Hydrogen bond donors: 1	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.