MMsINC Database Search


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MMsINC code: MMs01556179

Type: Neutral
Formula: C₂₀H₂₄N₂O₂S

SMILES:

S(Cc1ccccc1)CC(=O)NCC(=O)Nc1c(cc(cc1C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.854 kcal/mol

Physical Properties
Molecular Weight: 356.49 g/mol	logS: -5.31418	SlogP: 3.86636	Reactive groups: 0

Topological Properties
Globularity: 0.0273358	Sterimol/B1: 2.24955	Sterimol/B2: 3.69618	Sterimol/B3: 4.62766
Sterimol/B4: 5.54674	Sterimol/L: 22.4641

Surface and Volume Properties
Accessible surface: 674.658	Positive charged surface: 422.401	Negative charged surface: 252.256	Volume: 356.875
Hydrophobic surface: 559.761	Hydrophilic surface: 114.897

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.