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MMsINC code: MMs00229715

Type: Neutral
Formula: C₂₀H₁₅N₃O₃S

SMILES:

s1cccc1C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1cccnc1

InChI:

InChI=1/C20H15N3O3S/c24-18(15-6-3-9-27-15)16-17(14-5-2-8-22-11-14)23(20(26)19(16)25)12-13-4-1-7-21-10-13/h1-11,16-17H,12H2/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3941 kcal/mol

Physical Properties
Molecular Weight: 377.424 g/mol	logS: -2.81923	SlogP: 3.0517	Reactive groups: 0

Topological Properties
Globularity: 0.197838	Sterimol/B1: 2.31169	Sterimol/B2: 3.85004	Sterimol/B3: 4.78715
Sterimol/B4: 9.81709	Sterimol/L: 14.7682

Surface and Volume Properties
Accessible surface: 590.134	Positive charged surface: 328.6	Negative charged surface: 261.534	Volume: 337.25
Hydrophobic surface: 462.633	Hydrophilic surface: 127.501

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00229718
ASINEX-ZINC01159042