MMsINC Database Search


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MMsINC code: MMs02963024

Type: Neutral
Formula: C₂₀H₂₆N₂O₅S

SMILES:

S(=O)(=O)(NC(CC(=O)NCCOC)c1ccc(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C20H26N2O5S/c1-15-4-10-18(11-5-15)28(24,25)22-19(14-20(23)21-12-13-26-2)16-6-8-17(27-3)9-7-16/h4-11,19,22H,12-14H2,1-3H3,(H,21,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9249 kcal/mol

Physical Properties
Molecular Weight: 406.503 g/mol	logS: -3.71219	SlogP: 2.27142	Reactive groups: 0

Topological Properties
Globularity: 0.100923	Sterimol/B1: 2.5389	Sterimol/B2: 3.24153	Sterimol/B3: 5.8413
Sterimol/B4: 11.6836	Sterimol/L: 16.8936

Surface and Volume Properties
Accessible surface: 690.646	Positive charged surface: 493.366	Negative charged surface: 197.28	Volume: 383.125
Hydrophobic surface: 580.565	Hydrophilic surface: 110.081

Pharmacophoric Properties
Hydrogen bond donors: 2	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.