MMsINC Database Search


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

MMsINC code: MMs01376225

Type: Neutral
Formula: C₂₁H₂₄N₄S

SMILES:

s1c2CCCCc2c2c1nc(nc2N1CCCCCC1)-c1cccnc1

InChI:

InChI=1/C21H24N4S/c1-2-6-13-25(12-5-1)20-18-16-9-3-4-10-17(16)26-21(18)24-19(23-20)15-8-7-11-22-14-15/h7-8,11,14H,1-6,9-10,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.723 kcal/mol

Physical Properties
Molecular Weight: 364.517 g/mol	logS: -6.26359	SlogP: 5.01244	Reactive groups: 0

Topological Properties
Globularity: 0.0880036	Sterimol/B1: 3.86533	Sterimol/B2: 3.99719	Sterimol/B3: 4.89089
Sterimol/B4: 7.16402	Sterimol/L: 15.6941

Surface and Volume Properties
Accessible surface: 589.132	Positive charged surface: 419.683	Negative charged surface: 160.09	Volume: 356.75
Hydrophobic surface: 538.781	Hydrophilic surface: 50.351

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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.