MMsINC Database Search


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MMsINC code: MMs00808243

Type: Neutral
Formula: C₂₀H₂₄N₂O₂S

SMILES:

S(Cc1ccccc1C)CC(=O)Nc1ccccc1C(=O)NC(C)C

InChI:

InChI=1/C20H24N2O2S/c1-14(2)21-20(24)17-10-6-7-11-18(17)22-19(23)13-25-12-16-9-5-4-8-15(16)3/h4-11,14H,12-13H2,1-3H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5497 kcal/mol

Physical Properties
Molecular Weight: 356.49 g/mol	logS: -5.62122	SlogP: 4.27152	Reactive groups: 0

Topological Properties
Globularity: 0.0508978	Sterimol/B1: 2.17748	Sterimol/B2: 4.99045	Sterimol/B3: 6.06751
Sterimol/B4: 6.24374	Sterimol/L: 19.5325

Surface and Volume Properties
Accessible surface: 666.034	Positive charged surface: 410.266	Negative charged surface: 255.768	Volume: 355
Hydrophobic surface: 536.282	Hydrophilic surface: 129.752

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.