MMsINC Database Search


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MMsINC code: MMs03469930

Type: Neutral
Formula: C₂₀H₂₂N₄S

SMILES:

S(c1c2c(nc(nc2N)N)ccc1)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C20H22N4S/c21-19-18-16(23-20(22)24-19)7-4-8-17(18)25-15-11-9-14(10-12-15)13-5-2-1-3-6-13/h4,7-13H,1-3,5-6H2,(H4,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3827 kcal/mol

Physical Properties
Molecular Weight: 350.49 g/mol	logS: -8.28242	SlogP: 4.9931	Reactive groups: 0

Topological Properties
Globularity: 0.0392399	Sterimol/B1: 2.55771	Sterimol/B2: 3.6603	Sterimol/B3: 3.6948
Sterimol/B4: 6.76139	Sterimol/L: 19.0717

Surface and Volume Properties
Accessible surface: 603.045	Positive charged surface: 417.969	Negative charged surface: 179.62	Volume: 340.75
Hydrophobic surface: 411.558	Hydrophilic surface: 191.487

Pharmacophoric Properties
Hydrogen bond donors: 2	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.