MMsINC Database Search


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MMsINC code: MMs03883468

Type: Neutral
Formula: C₂₁H₂₀N₄OS

SMILES:

s1c(ccc1C(=O)Nc1nccc(c1)C)-c1nc2c(n1CCC)cccc2

InChI:

InChI=1/C21H20N4OS/c1-3-12-25-16-7-5-4-6-15(16)23-20(25)17-8-9-18(27-17)21(26)24-19-13-14(2)10-11-22-19/h4-11,13H,3,12H2,1-2H3,(H,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0617 kcal/mol

Physical Properties
Molecular Weight: 376.484 g/mol	logS: -6.18573	SlogP: 5.39692	Reactive groups: 0

Topological Properties
Globularity: 0.0229758	Sterimol/B1: 2.26044	Sterimol/B2: 2.50458	Sterimol/B3: 4.04597
Sterimol/B4: 8.51952	Sterimol/L: 19.6221

Surface and Volume Properties
Accessible surface: 651.723	Positive charged surface: 396.563	Negative charged surface: 255.16	Volume: 358.125
Hydrophobic surface: 550.533	Hydrophilic surface: 101.19

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.