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MMsINC code: MMs01652623

Type: Ionized
Formula: C₁₉H₂₁N₂O₅S-

SMILES:

S(=O)([O-])(=[NH])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,(H3,20,21,22,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1926 kcal/mol

Physical Properties
Molecular Weight: 389.452 g/mol	logS: -3.96294	SlogP: 1.49284	Reactive groups: 1

Topological Properties
Globularity: 0.0306624	Sterimol/B1: 2.73236	Sterimol/B2: 3.55157	Sterimol/B3: 3.96016
Sterimol/B4: 5.51462	Sterimol/L: 24.1831

Surface and Volume Properties
Accessible surface: 691.566	Positive charged surface: 377.558	Negative charged surface: 314.008	Volume: 358
Hydrophobic surface: 491.172	Hydrophilic surface: 200.394

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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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Parent related molecule:

MMs01652622
ENAMINE-ZINC06077128