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MMsINC code: MMs00908566

Type: Neutral
Formula: C₂₀H₁₉N₃O₅S

SMILES:

S(CC(O)=O)C1=Nc2c(cccc2)C(=O)N1c1ccc(cc1)C(=O)NCCOC

InChI:

InChI=1/C20H19N3O5S/c1-28-11-10-21-18(26)13-6-8-14(9-7-13)23-19(27)15-4-2-3-5-16(15)22-20(23)29-12-17(24)25/h2-9H,10-12H2,1H3,(H,21,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3577 kcal/mol

Physical Properties
Molecular Weight: 413.454 g/mol	logS: -5.24177	SlogP: 2.5285	Reactive groups: 0

Topological Properties
Globularity: 0.0753676	Sterimol/B1: 2.25369	Sterimol/B2: 4.43296	Sterimol/B3: 6.84983
Sterimol/B4: 9.00715	Sterimol/L: 18.9985

Surface and Volume Properties
Accessible surface: 694.689	Positive charged surface: 447.55	Negative charged surface: 247.139	Volume: 368.75
Hydrophobic surface: 487.954	Hydrophilic surface: 206.735

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00908567
CHEMDIV-ZINC03052110