MMsINC Database Search


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MMsINC code: MMs01323258

Type: Neutral
Formula: C₂₀H₁₆N₄S₂

SMILES:

s1c(c(nc1Nc1cnc(SC)nc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H16N4S2/c1-25-19-21-12-16(13-22-19)23-20-24-17(14-8-4-2-5-9-14)18(26-20)15-10-6-3-7-11-15/h2-13H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8021 kcal/mol

Physical Properties
Molecular Weight: 376.508 g/mol	logS: -7.79293	SlogP: 5.7326	Reactive groups: 0

Topological Properties
Globularity: 0.0359802	Sterimol/B1: 3.02417	Sterimol/B2: 3.54306	Sterimol/B3: 5.61489
Sterimol/B4: 6.04068	Sterimol/L: 18.3504

Surface and Volume Properties
Accessible surface: 624.498	Positive charged surface: 366.798	Negative charged surface: 257.7	Volume: 350
Hydrophobic surface: 507.748	Hydrophilic surface: 116.75

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.