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MMsINC code: MMs01652622

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)COC(=O)CCc1ccccc1

InChI:

InChI=1/C19H22N2O5S/c20-27(24,25)17-9-6-16(7-10-17)12-13-21-18(22)14-26-19(23)11-8-15-4-2-1-3-5-15/h1-7,9-10H,8,11-14H2,(H,21,22)(H2,20,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5589 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -3.93855	SlogP: 1.16864	Reactive groups: 1

Topological Properties
Globularity: 0.0290206	Sterimol/B1: 2.63331	Sterimol/B2: 3.61331	Sterimol/B3: 3.68221
Sterimol/B4: 5.50412	Sterimol/L: 24.0877

Surface and Volume Properties
Accessible surface: 701.107	Positive charged surface: 410.47	Negative charged surface: 290.637	Volume: 357.25
Hydrophobic surface: 475.667	Hydrophilic surface: 225.44

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01652623
ENAMINE-ZINC06077128