MMsINC Database Search


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MMsINC code: MMs01630526

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

s1cc(nc1-c1cc(OC)c(OCC)cc1)CN(C)c1ccccc1

InChI:

InChI=1/C20H22N2O2S/c1-4-24-18-11-10-15(12-19(18)23-3)20-21-16(14-25-20)13-22(2)17-8-6-5-7-9-17/h5-12,14H,4,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.102 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -5.21637	SlogP: 5.1202	Reactive groups: 0

Topological Properties
Globularity: 0.0526094	Sterimol/B1: 3.06184	Sterimol/B2: 3.67134	Sterimol/B3: 4.42451
Sterimol/B4: 7.52289	Sterimol/L: 18.7046

Surface and Volume Properties
Accessible surface: 640.408	Positive charged surface: 430.369	Negative charged surface: 210.039	Volume: 349.25
Hydrophobic surface: 581.439	Hydrophilic surface: 58.969

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.