MMsINC Database Search


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MMsINC code: MMs00426598

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

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

InChI:

InChI=1/C20H26N2O4S/c1-16-5-9-18(10-6-16)22(15-20(23)21-13-4-14-26-3)27(24,25)19-11-7-17(2)8-12-19/h5-12H,4,13-15H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5023 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -4.58712	SlogP: 2.65144	Reactive groups: 0

Topological Properties
Globularity: 0.0583267	Sterimol/B1: 2.01369	Sterimol/B2: 3.15051	Sterimol/B3: 4.9411
Sterimol/B4: 11.6174	Sterimol/L: 19.2579

Surface and Volume Properties
Accessible surface: 701.493	Positive charged surface: 474.386	Negative charged surface: 227.108	Volume: 375.75
Hydrophobic surface: 604.575	Hydrophilic surface: 96.918

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.