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MMsINC code: MMs01393834

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

s1cccc1C(N(C)C)CNC(=O)c1cc2c(cc1OC)cccc2

InChI:

InChI=1/C20H22N2O2S/c1-22(2)17(19-9-6-10-25-19)13-21-20(23)16-11-14-7-4-5-8-15(14)12-18(16)24-3/h4-12,17H,13H2,1-3H3,(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.843 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -4.93173	SlogP: 4.0381	Reactive groups: 0

Topological Properties
Globularity: 0.0559788	Sterimol/B1: 2.30399	Sterimol/B2: 5.00382	Sterimol/B3: 5.82867
Sterimol/B4: 6.78117	Sterimol/L: 17.5148

Surface and Volume Properties
Accessible surface: 614.407	Positive charged surface: 403.643	Negative charged surface: 200.399	Volume: 344.625
Hydrophobic surface: 578.341	Hydrophilic surface: 36.066

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01393835
ENAMINE-ZINC03357670