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MMsINC code: MMs01333919

Type: Ionized
Formula: C₂₁H₁₇N₂O₅S-

SMILES:

s1cccc1C(=O)N(C)c1ccc(OCC(=O)Nc2ccc(cc2)C(=O)[O-])cc1

InChI:

InChI=1/C21H18N2O5S/c1-23(20(25)18-3-2-12-29-18)16-8-10-17(11-9-16)28-13-19(24)22-15-6-4-14(5-7-15)21(26)27/h2-12H,13H2,1H3,(H,22,24)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0627 kcal/mol

Physical Properties
Molecular Weight: 409.442 g/mol	logS: -5.33221	SlogP: 2.4057	Reactive groups: 0

Topological Properties
Globularity: 0.0121926	Sterimol/B1: 2.79507	Sterimol/B2: 2.95723	Sterimol/B3: 4.06516
Sterimol/B4: 5.77399	Sterimol/L: 23.6308

Surface and Volume Properties
Accessible surface: 684.698	Positive charged surface: 343.835	Negative charged surface: 340.862	Volume: 368.375
Hydrophobic surface: 509.437	Hydrophilic surface: 175.261

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

MMs01333918
ENAMINE-ZINC03256708