MMsINC Database Search


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

MMsINC code: MMs00527872

Type: Neutral
Formula: C₁₉H₂₂N₄S₂

SMILES:

S1c2c(nc(nc2N2CCCCC2)CCC)N(c2ccccc2)C1=S

InChI:

InChI=1/C19H22N4S2/c1-2-9-15-20-17(22-12-7-4-8-13-22)16-18(21-15)23(19(24)25-16)14-10-5-3-6-11-14/h3,5-6,10-11H,2,4,7-9,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.795 kcal/mol

Physical Properties
Molecular Weight: 370.545 g/mol	logS: -6.32345	SlogP: 4.94807	Reactive groups: 0

Topological Properties
Globularity: 0.0709399	Sterimol/B1: 2.08633	Sterimol/B2: 3.60623	Sterimol/B3: 3.7923
Sterimol/B4: 11.8101	Sterimol/L: 16.4612

Surface and Volume Properties
Accessible surface: 633.812	Positive charged surface: 405.549	Negative charged surface: 228.263	Volume: 350.875
Hydrophobic surface: 481.566	Hydrophilic surface: 152.246

Pharmacophoric Properties
Hydrogen bond donors: 0	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.