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PUBCHEM-ZINC05431824

MMsINC code: MMs03268193

Type: Ionized
Formula: C₁₆H₁₅N₂O₇S-

SMILES:

s1cccc1CC(=O)NC1C2OCC(COC(=O)C)=C(N2C1=O)C(=O)[O-]

InChI:

InChI=1/C16H16N2O7S/c1-8(19)24-6-9-7-25-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-26-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/p-1/t12-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1932 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 379.369 g/mol	logS: -3.03956	SlogP: -1.45903	Reactive groups: 0

Topological Properties
Globularity: 0.0804621	Sterimol/B1: 3.16461	Sterimol/B2: 3.21329	Sterimol/B3: 5.20957
Sterimol/B4: 5.79165	Sterimol/L: 18.7091

Surface and Volume Properties
Accessible surface: 619.674	Positive charged surface: 284.982	Negative charged surface: 300.452	Volume: 320.375
Hydrophobic surface: 380.597	Hydrophilic surface: 239.077

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

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:

MMs03268192
PUBCHEM-ZINC05431824