MMsINC Database Search


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MMsINC code: MMs02932229

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCCCOC)c1ccc(cc1)CC)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1902 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -4.62842	SlogP: 2.59697	Reactive groups: 0

Topological Properties
Globularity: 0.0546378	Sterimol/B1: 2.42965	Sterimol/B2: 3.60799	Sterimol/B3: 4.36317
Sterimol/B4: 11.2575	Sterimol/L: 18.4716

Surface and Volume Properties
Accessible surface: 695.817	Positive charged surface: 473.613	Negative charged surface: 222.203	Volume: 375.75
Hydrophobic surface: 579.469	Hydrophilic surface: 116.348

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.