MMsINC Database Search


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MMsINC code: MMs00298474

Type: Neutral
Formula: C₂₀H₂₀N₈S

SMILES:

S(c1nncn1C)c1nc(nc(n1)Nc1cc(ccc1)C)Nc1cc(ccc1)C

InChI:

InChI=1/C20H20N8S/c1-13-6-4-8-15(10-13)22-17-24-18(23-16-9-5-7-14(2)11-16)26-19(25-17)29-20-27-21-12-28(20)3/h4-12H,1-3H3,(H2,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.345 kcal/mol

Physical Properties
Molecular Weight: 404.502 g/mol	logS: -8.38341	SlogP: 4.61454	Reactive groups: 0

Topological Properties
Globularity: 0.0490001	Sterimol/B1: 3.21935	Sterimol/B2: 4.20807	Sterimol/B3: 5.58034
Sterimol/B4: 8.99557	Sterimol/L: 17.2356

Surface and Volume Properties
Accessible surface: 696.206	Positive charged surface: 451.751	Negative charged surface: 244.455	Volume: 377.5
Hydrophobic surface: 581.799	Hydrophilic surface: 114.407

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.