MMsINC Database Search


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MMsINC code: MMs01082703

Type: Neutral
Formula: C₂₀H₂₀N₄S+2

SMILES:

s1nc2c(n1)c(C[n+]1ccccc1)c(C)c(C)c2C[n+]1ccccc1

InChI:

InChI=1/C20H20N4S/c1-15-16(2)18(14-24-11-7-4-8-12-24)20-19(21-25-22-20)17(15)13-23-9-5-3-6-10-23/h3-12H,13-14H2,1-2H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.095 kcal/mol

Physical Properties
Molecular Weight: 348.474 g/mol	logS: -3.60123	SlogP: 3.51254	Reactive groups: 0

Topological Properties
Globularity: 0.0843367	Sterimol/B1: 2.30095	Sterimol/B2: 2.94838	Sterimol/B3: 4.55591
Sterimol/B4: 8.10247	Sterimol/L: 16.2386

Surface and Volume Properties
Accessible surface: 565.669	Positive charged surface: 392.805	Negative charged surface: 172.864	Volume: 335.75
Hydrophobic surface: 420.158	Hydrophilic surface: 145.511

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

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Ions/Tautomers related molecules: no related molecules available.