MMsINC Database Search


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MMsINC code: MMs00826187

Type: Neutral
Formula: C₂₀H₂₄N₂O₂S

SMILES:

s1ccc(C)c1\C=C(\NC(=O)c1ccc(cc1)C)/C(=O)NCC(C)C

InChI:

InChI=1/C20H24N2O2S/c1-13(2)12-21-20(24)17(11-18-15(4)9-10-25-18)22-19(23)16-7-5-14(3)6-8-16/h5-11,13H,12H2,1-4H3,(H,21,24)(H,22,23)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.031 kcal/mol

Physical Properties
Molecular Weight: 356.49 g/mol	logS: -5.21466	SlogP: 3.90804	Reactive groups: 0

Topological Properties
Globularity: 0.0407343	Sterimol/B1: 2.99203	Sterimol/B2: 3.29822	Sterimol/B3: 3.84093
Sterimol/B4: 9.0207	Sterimol/L: 17.6968

Surface and Volume Properties
Accessible surface: 648.594	Positive charged surface: 378.899	Negative charged surface: 269.695	Volume: 356.625
Hydrophobic surface: 545.201	Hydrophilic surface: 103.393

Pharmacophoric Properties
Hydrogen bond donors: 2	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.