MMsINC Database Search


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MMsINC code: MMs03085583

Type: Neutral
Formula: C₂₀H₂₄N₂O₂S

SMILES:

S(=O)(=O)(N1CCC2(CC1)CN(C2)c1cc(ccc1)-c1ccccc1)C

InChI:

InChI=1/C20H24N2O2S/c1-25(23,24)22-12-10-20(11-13-22)15-21(16-20)19-9-5-8-18(14-19)17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.296 kcal/mol

Physical Properties
Molecular Weight: 356.49 g/mol	logS: -4.27482	SlogP: 3.2154	Reactive groups: 0

Topological Properties
Globularity: 0.0531675	Sterimol/B1: 2.9122	Sterimol/B2: 3.5559	Sterimol/B3: 3.67077
Sterimol/B4: 7.94059	Sterimol/L: 17.4078

Surface and Volume Properties
Accessible surface: 598.913	Positive charged surface: 313.091	Negative charged surface: 235.055	Volume: 344
Hydrophobic surface: 524.371	Hydrophilic surface: 74.542

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

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.