MMsINC Database Search


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MMsINC code: MMs03156912

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(NC(CC)C)c1ccc(OCC(=O)NCCc2ccccc2)cc1

InChI:

InChI=1/C20H26N2O4S/c1-3-16(2)22-27(24,25)19-11-9-18(10-12-19)26-15-20(23)21-14-13-17-7-5-4-6-8-17/h4-12,16,22H,3,13-15H2,1-2H3,(H,21,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8903 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -4.13137	SlogP: 2.50107	Reactive groups: 0

Topological Properties
Globularity: 0.0415	Sterimol/B1: 2.35762	Sterimol/B2: 2.69962	Sterimol/B3: 5.43257
Sterimol/B4: 6.38624	Sterimol/L: 21.6657

Surface and Volume Properties
Accessible surface: 685.948	Positive charged surface: 420.217	Negative charged surface: 265.731	Volume: 373.75
Hydrophobic surface: 512.608	Hydrophilic surface: 173.34

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.