MMsINC Database Search


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MMsINC code: MMs02307259

Type: Neutral
Formula: C₁₉H₃₁NO₂S

SMILES:

s1cccc1CC(OC(=O)C)C(N(CC)CC)C1CCCCC1

InChI:

InChI=1/C19H31NO2S/c1-4-20(5-2)19(16-10-7-6-8-11-16)18(22-15(3)21)14-17-12-9-13-23-17/h9,12-13,16,18-19H,4-8,10-11,14H2,1-3H3/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.456 kcal/mol

Physical Properties
Molecular Weight: 337.528 g/mol	logS: -4.36879	SlogP: 4.51297	Reactive groups: 0

Topological Properties
Globularity: 0.219317	Sterimol/B1: 2.45548	Sterimol/B2: 4.09017	Sterimol/B3: 6.61569
Sterimol/B4: 7.09707	Sterimol/L: 14.4153

Surface and Volume Properties
Accessible surface: 563.08	Positive charged surface: 378.018	Negative charged surface: 185.062	Volume: 348.875
Hydrophobic surface: 507.163	Hydrophilic surface: 55.917

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02307260
NCID-ZINC01671253