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MMsINC code: MMs03183302

Type: Neutral
Formula: C₁₉H₂₆N₂O₂S

SMILES:

S1CC(N(C(=O)C2CC2)C1CCC)C(=O)NCCc1ccccc1

InChI:

InChI=1/C19H26N2O2S/c1-2-6-17-21(19(23)15-9-10-15)16(13-24-17)18(22)20-12-11-14-7-4-3-5-8-14/h3-5,7-8,15-17H,2,6,9-13H2,1H3,(H,20,22)/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8645 kcal/mol

Physical Properties
Molecular Weight: 346.495 g/mol	logS: -4.03357	SlogP: 2.82547	Reactive groups: 0

Topological Properties
Globularity: 0.0625491	Sterimol/B1: 2.14188	Sterimol/B2: 3.21306	Sterimol/B3: 5.37944
Sterimol/B4: 7.01528	Sterimol/L: 18.5732

Surface and Volume Properties
Accessible surface: 630.587	Positive charged surface: 406.106	Negative charged surface: 224.48	Volume: 346.25
Hydrophobic surface: 489.753	Hydrophilic surface: 140.834

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.