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IFLAB-ZINC01058798

MMsINC code: MMs01983062

Type: Ionized
Formula: C₁₉H₁₅N₂O₅S-

SMILES:

S(C1CC(=O)N(C1=O)c1ccc(NC(=O)C)cc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C19H16N2O5S/c1-11(22)20-12-6-8-13(9-7-12)21-17(23)10-16(18(21)24)27-15-5-3-2-4-14(15)19(25)26/h2-9,16H,10H2,1H3,(H,20,22)(H,25,26)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4743 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 383.404 g/mol	logS: -5.15409	SlogP: 1.4327	Reactive groups: 0

Topological Properties
Globularity: 0.0123123	Sterimol/B1: 2.85151	Sterimol/B2: 3.38607	Sterimol/B3: 4.11179
Sterimol/B4: 6.51335	Sterimol/L: 18.6262

Surface and Volume Properties
Accessible surface: 607.082	Positive charged surface: 302.45	Negative charged surface: 304.632	Volume: 338.375
Hydrophobic surface: 397.484	Hydrophilic surface: 209.598

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs01983061
IFLAB-ZINC01058798