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MMsINC code: MMs00149572

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)=87.6138 kcal/mol

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

Topological Properties
Globularity: 0.0010895	Sterimol/B1: 2.37457	Sterimol/B2: 2.37553	Sterimol/B3: 3.42232
Sterimol/B4: 4.63038	Sterimol/L: 22.5698

Surface and Volume Properties
Accessible surface: 634.815	Positive charged surface: 327.031	Negative charged surface: 307.784	Volume: 322.875
Hydrophobic surface: 380.379	Hydrophilic surface: 254.436

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

MMs00149573
ASINEX-ZINC00706221