MMsINC Database Search


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MMsINC code: MMs00237142

Type: Neutral
Formula: C₂₀H₂₄N₂O₂S

SMILES:

s1c(ccc1C)C(=O)N(Cc1ccccc1)CC(=O)NC1CCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.288 kcal/mol

Physical Properties
Molecular Weight: 356.49 g/mol	logS: -4.44147	SlogP: 4.02412	Reactive groups: 0

Topological Properties
Globularity: 0.109127	Sterimol/B1: 2.39154	Sterimol/B2: 2.53579	Sterimol/B3: 5.08797
Sterimol/B4: 9.73079	Sterimol/L: 15.7025

Surface and Volume Properties
Accessible surface: 614.327	Positive charged surface: 395.719	Negative charged surface: 218.608	Volume: 350.875
Hydrophobic surface: 556.962	Hydrophilic surface: 57.365

Pharmacophoric Properties
Hydrogen bond donors: 1	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.