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MMsINC code: MMs01414424

Type: Neutral
Formula: C₁₉H₂₄N₂O₂S

SMILES:

s1c(ccc1C)C(=O)NC(C(N1CCOCC1)c1ccccc1)C

InChI:

InChI=1/C19H24N2O2S/c1-14-8-9-17(24-14)19(22)20-15(2)18(16-6-4-3-5-7-16)21-10-12-23-13-11-21/h3-9,15,18H,10-13H2,1-2H3,(H,20,22)/t15-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.614 kcal/mol

Physical Properties
Molecular Weight: 344.479 g/mol	logS: -3.93555	SlogP: 3.34382	Reactive groups: 0

Topological Properties
Globularity: 0.123095	Sterimol/B1: 2.74729	Sterimol/B2: 5.40582	Sterimol/B3: 5.43291
Sterimol/B4: 5.48618	Sterimol/L: 16.2046

Surface and Volume Properties
Accessible surface: 601.301	Positive charged surface: 382.401	Negative charged surface: 218.9	Volume: 338.625
Hydrophobic surface: 537.627	Hydrophilic surface: 63.674

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01414425
ENAMINE-ZINC03392382