MMsINC Database Search


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MMsINC code: MMs02583882

Type: Neutral
Formula: C₂₂H₂₂N₂OS

SMILES:

s1c2c(nc1/C(=C\c1ccccc1OCCCCCC)/C#N)cccc2

InChI:

InChI=1/C22H22N2OS/c1-2-3-4-9-14-25-20-12-7-5-10-17(20)15-18(16-23)22-24-19-11-6-8-13-21(19)26-22/h5-8,10-13,15H,2-4,9,14H2,1H3/b18-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.572 kcal/mol

Physical Properties
Molecular Weight: 362.497 g/mol	logS: -6.66107	SlogP: 6.31958	Reactive groups: 0

Topological Properties
Globularity: 0.0506662	Sterimol/B1: 3.51026	Sterimol/B2: 4.50324	Sterimol/B3: 5.58476
Sterimol/B4: 6.34235	Sterimol/L: 20.9925

Surface and Volume Properties
Accessible surface: 671.355	Positive charged surface: 410.19	Negative charged surface: 261.165	Volume: 365
Hydrophobic surface: 552.972	Hydrophilic surface: 118.383

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.