MMsINC Database Search


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MMsINC code: MMs02576306

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

s1c2CC(CCc2c2c1N=CN(CCOc1ccc(cc1)C)C2=O)C

InChI:

InChI=1/C20H22N2O2S/c1-13-3-6-15(7-4-13)24-10-9-22-12-21-19-18(20(22)23)16-8-5-14(2)11-17(16)25-19/h3-4,6-7,12,14H,5,8-11H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0775 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -5.86942	SlogP: 4.37586	Reactive groups: 0

Topological Properties
Globularity: 0.0638914	Sterimol/B1: 2.41924	Sterimol/B2: 3.7394	Sterimol/B3: 4.31589
Sterimol/B4: 8.64634	Sterimol/L: 17.0156

Surface and Volume Properties
Accessible surface: 616.806	Positive charged surface: 404.394	Negative charged surface: 212.412	Volume: 340.5
Hydrophobic surface: 538.805	Hydrophilic surface: 78.001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.