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MMsINC code: MMs01452778

Type: Neutral
Formula: C₂₀H₂₆N₂O₂S

SMILES:

S(CC(=O)NCC(N(C)C)c1ccc(OC)cc1)c1ccccc1C

InChI:

InChI=1/C20H26N2O2S/c1-15-7-5-6-8-19(15)25-14-20(23)21-13-18(22(2)3)16-9-11-17(24-4)12-10-16/h5-12,18H,13-14H2,1-4H3,(H,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.177 kcal/mol

Physical Properties
Molecular Weight: 358.506 g/mol	logS: -4.45549	SlogP: 3.61032	Reactive groups: 0

Topological Properties
Globularity: 0.0378453	Sterimol/B1: 1.969	Sterimol/B2: 3.69808	Sterimol/B3: 4.18559
Sterimol/B4: 7.7695	Sterimol/L: 20.4321

Surface and Volume Properties
Accessible surface: 656.77	Positive charged surface: 465.876	Negative charged surface: 190.895	Volume: 359.5
Hydrophobic surface: 577.117	Hydrophilic surface: 79.653

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

MMs01452779
ENAMINE-ZINC03454053