MMsINC Database Search


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MMsINC code: MMs01371959

Type: Neutral
Formula: C₂₀H₂₀N₄OS

SMILES:

s1c2nc(nc(N(Cc3oc(cc3)C)C)c2c(C)c1C)-c1cccnc1

InChI:

InChI=1/C20H20N4OS/c1-12-7-8-16(25-12)11-24(4)19-17-13(2)14(3)26-20(17)23-18(22-19)15-6-5-9-21-10-15/h5-10H,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.034 kcal/mol

Physical Properties
Molecular Weight: 364.473 g/mol	logS: -6.52558	SlogP: 5.17436	Reactive groups: 0

Topological Properties
Globularity: 0.056472	Sterimol/B1: 2.3121	Sterimol/B2: 3.56687	Sterimol/B3: 3.73911
Sterimol/B4: 10.6166	Sterimol/L: 16.7187

Surface and Volume Properties
Accessible surface: 627.286	Positive charged surface: 391.806	Negative charged surface: 225.434	Volume: 350.875
Hydrophobic surface: 571.089	Hydrophilic surface: 56.197

Pharmacophoric Properties
Hydrogen bond donors: 0	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.