MMsINC Database Search


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MMsINC code: MMs01372098

Type: Neutral
Formula: C₂₁H₂₀N₄OS

SMILES:

s1cc(nc1)-c1nc2c(n1CC(=O)Nc1ccc(cc1)C(C)C)cccc2

InChI:

InChI=1/C21H20N4OS/c1-14(2)15-7-9-16(10-8-15)23-20(26)11-25-19-6-4-3-5-17(19)24-21(25)18-12-27-13-22-18/h3-10,12-14H,11H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8895 kcal/mol

Physical Properties
Molecular Weight: 376.484 g/mol	logS: -6.72347	SlogP: 5.1883	Reactive groups: 0

Topological Properties
Globularity: 0.0865485	Sterimol/B1: 3.38096	Sterimol/B2: 4.28873	Sterimol/B3: 6.37262
Sterimol/B4: 6.63001	Sterimol/L: 16.7

Surface and Volume Properties
Accessible surface: 642.391	Positive charged surface: 380.087	Negative charged surface: 262.304	Volume: 359.75
Hydrophobic surface: 522.587	Hydrophilic surface: 119.804

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.