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MMsINC code: MMs02129742

Type: Tautomer
Formula: C₁₈H₁₈N₂S

SMILES:

s1cccc1-c1nc2c(cccc2)c(N2CCCCC2)c1

InChI:

InChI=1/C18H18N2S/c1-4-10-20(11-5-1)17-13-16(18-9-6-12-21-18)19-15-8-3-2-7-14(15)17/h2-3,6-9,12-13H,1,4-5,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.818 kcal/mol

Physical Properties
Molecular Weight: 294.422 g/mol	logS: -4.67271	SlogP: 4.9536	Reactive groups: 0

Topological Properties
Globularity: 0.0828391	Sterimol/B1: 2.91514	Sterimol/B2: 3.5935	Sterimol/B3: 3.6528
Sterimol/B4: 9.55115	Sterimol/L: 14.2391

Surface and Volume Properties
Accessible surface: 531.579	Positive charged surface: 313.825	Negative charged surface: 213.908	Volume: 294.75
Hydrophobic surface: 502.209	Hydrophilic surface: 29.37

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02129741
MAYBRIDGE-ZINC00088024