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MMsINC code: MMs00149570

Type: Neutral
Formula: C₁₇H₁₃N₃O₃S₂

SMILES:

s1c2c(nc1SCC(=O)N\N=C/c1ccc(cc1)C(O)=O)cccc2

InChI:

InChI=1/C17H13N3O3S2/c21-15(10-24-17-19-13-3-1-2-4-14(13)25-17)20-18-9-11-5-7-12(8-6-11)16(22)23/h1-9H,10H2,(H,20,21)(H,22,23)/b18-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.56 kcal/mol

Physical Properties
Molecular Weight: 371.441 g/mol	logS: -5.84224	SlogP: 3.2369	Reactive groups: 0

Topological Properties
Globularity: 0.0120712	Sterimol/B1: 2.67109	Sterimol/B2: 2.73716	Sterimol/B3: 4.86387
Sterimol/B4: 6.44226	Sterimol/L: 18.2052

Surface and Volume Properties
Accessible surface: 610.131	Positive charged surface: 306.1	Negative charged surface: 304.031	Volume: 318.875
Hydrophobic surface: 359.569	Hydrophilic surface: 250.562

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00149571
ASINEX-ZINC00706220