MMsINC Database Search


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MMsINC code: MMs02905768

Type: Neutral
Formula: C₂₂H₂₀N₄OS

SMILES:

S(CC(=O)Nc1cc2c(nc1)cccc2)c1nc2CCCCCc2cc1C#N

InChI:

InChI=1/C22H20N4OS/c23-12-17-10-15-6-2-1-3-9-20(15)26-22(17)28-14-21(27)25-18-11-16-7-4-5-8-19(16)24-13-18/h4-5,7-8,10-11,13H,1-3,6,9,14H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.155 kcal/mol

Physical Properties
Molecular Weight: 388.495 g/mol	logS: -5.99933	SlogP: 4.50112	Reactive groups: 0

Topological Properties
Globularity: 0.0166471	Sterimol/B1: 2.82096	Sterimol/B2: 3.54744	Sterimol/B3: 5.54043
Sterimol/B4: 5.8466	Sterimol/L: 20.5806

Surface and Volume Properties
Accessible surface: 660.328	Positive charged surface: 412.493	Negative charged surface: 242.816	Volume: 367.75
Hydrophobic surface: 487.507	Hydrophilic surface: 172.821

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.