MMsINC Database Search


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MMsINC code: MMs00689565

Type: Neutral
Formula: C₂₀H₂₄N₂O₂S

SMILES:

S(Cc1ccccc1)CC(=O)Nc1ccccc1C(=O)NCC(C)C

InChI:

InChI=1/C20H24N2O2S/c1-15(2)12-21-20(24)17-10-6-7-11-18(17)22-19(23)14-25-13-16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0621 kcal/mol

Physical Properties
Molecular Weight: 356.49 g/mol	logS: -5.22363	SlogP: 4.2107	Reactive groups: 0

Topological Properties
Globularity: 0.0360922	Sterimol/B1: 2.25989	Sterimol/B2: 2.8951	Sterimol/B3: 4.32338
Sterimol/B4: 9.56261	Sterimol/L: 20.389

Surface and Volume Properties
Accessible surface: 671.651	Positive charged surface: 420.889	Negative charged surface: 250.762	Volume: 355.125
Hydrophobic surface: 534.827	Hydrophilic surface: 136.824

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.