MMsINC Database Search


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MMsINC code: MMs00426709

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCCCOC)c1ccccc1C)c1ccc(cc1)C

InChI:

InChI=1/C20H26N2O4S/c1-16-9-11-18(12-10-16)27(24,25)22(19-8-5-4-7-17(19)2)15-20(23)21-13-6-14-26-3/h4-5,7-12H,6,13-15H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2051 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -4.27367	SlogP: 2.65144	Reactive groups: 0

Topological Properties
Globularity: 0.0505426	Sterimol/B1: 2.58178	Sterimol/B2: 3.35594	Sterimol/B3: 4.95035
Sterimol/B4: 9.38416	Sterimol/L: 19.8994

Surface and Volume Properties
Accessible surface: 663.701	Positive charged surface: 453.065	Negative charged surface: 210.636	Volume: 375.25
Hydrophobic surface: 568.497	Hydrophilic surface: 95.204

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.