MMsINC Database Search


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MMsINC code: MMs00291538

Type: Neutral
Formula: C₁₆H₁₈N₄S₂

SMILES:

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

InChI:

InChI=1/C16H18N4S2/c1-10-15(22-11(2)17-10)14-9-21-16(19-14)18-12-5-7-13(8-6-12)20(3)4/h5-9H,1-4H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1283 kcal/mol

Physical Properties
Molecular Weight: 330.48 g/mol	logS: -3.94327	SlogP: 4.69304	Reactive groups: 0

Topological Properties
Globularity: 0.0163966	Sterimol/B1: 2.32207	Sterimol/B2: 2.55672	Sterimol/B3: 3.66325
Sterimol/B4: 6.05538	Sterimol/L: 19.3061

Surface and Volume Properties
Accessible surface: 574.714	Positive charged surface: 379.786	Negative charged surface: 194.927	Volume: 311.5
Hydrophobic surface: 522.982	Hydrophilic surface: 51.732

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.