MMsINC Database Search


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MMsINC code: MMs01300758

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(OCC(=O)NC(C)c2ccccc2)cc1

InChI:

InChI=1/C20H24N2O5S/c1-16(17-5-3-2-4-6-17)21-20(23)15-27-18-7-9-19(10-8-18)28(24,25)22-11-13-26-14-12-22/h2-10,16H,11-15H2,1H3,(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0738 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -3.90798	SlogP: 2.0592	Reactive groups: 0

Topological Properties
Globularity: 0.0387961	Sterimol/B1: 2.0094	Sterimol/B2: 3.54607	Sterimol/B3: 5.95467
Sterimol/B4: 6.07787	Sterimol/L: 20.7795

Surface and Volume Properties
Accessible surface: 688.626	Positive charged surface: 432.912	Negative charged surface: 255.714	Volume: 371.75
Hydrophobic surface: 553.809	Hydrophilic surface: 134.817

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.