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MMsINC code: MMs02532353

Type: Neutral
Formula: C₁₇H₂₂N₂O₂S₂

SMILES:

s1cccc1C(N1CCOCC1)C(NC(=O)Cc1sccc1)C

InChI:

InChI=1/C17H22N2O2S2/c1-13(18-16(20)12-14-4-2-10-22-14)17(15-5-3-11-23-15)19-6-8-21-9-7-19/h2-5,10-11,13,17H,6-9,12H2,1H3,(H,18,20)/t13-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9317 kcal/mol

Physical Properties
Molecular Weight: 350.507 g/mol	logS: -3.4903	SlogP: 3.02577	Reactive groups: 0

Topological Properties
Globularity: 0.149832	Sterimol/B1: 2.31117	Sterimol/B2: 3.21598	Sterimol/B3: 6.24162
Sterimol/B4: 7.71451	Sterimol/L: 14.9043

Surface and Volume Properties
Accessible surface: 583.089	Positive charged surface: 359.561	Negative charged surface: 223.528	Volume: 328.25
Hydrophobic surface: 534.559	Hydrophilic surface: 48.53

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

MMs02532354
NIH-ZINC04111459