MMsINC Database Search


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MMsINC code: MMs00931966

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCC(C)C)c1cccc(C)c1C)c1ccccc1

InChI:

InChI=1/C20H26N2O3S/c1-15(2)13-21-20(23)14-22(19-12-8-9-16(3)17(19)4)26(24,25)18-10-6-5-7-11-18/h5-12,15H,13-14H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.262 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -4.66001	SlogP: 3.27094	Reactive groups: 0

Topological Properties
Globularity: 0.102714	Sterimol/B1: 2.48173	Sterimol/B2: 3.07572	Sterimol/B3: 5.88324
Sterimol/B4: 8.976	Sterimol/L: 16.6306

Surface and Volume Properties
Accessible surface: 629.627	Positive charged surface: 387.856	Negative charged surface: 241.771	Volume: 363.5
Hydrophobic surface: 509.745	Hydrophilic surface: 119.882

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.