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MMsINC code: MMs03885121

Type: Neutral
Formula: C₁₇H₁₃N₃O₃S

SMILES:

S\1\C(=C\c2ccc(cc2)C(O)=O)\C(=O)N(C)/C/1=N/c1ncccc1

InChI:

InChI=1/C17H13N3O3S/c1-20-15(21)13(10-11-5-7-12(8-6-11)16(22)23)24-17(20)19-14-4-2-3-9-18-14/h2-10H,1H3,(H,22,23)/b13-10-,19-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8097 kcal/mol

Physical Properties
Molecular Weight: 339.375 g/mol	logS: -3.92582	SlogP: 3.0136	Reactive groups: 0

Topological Properties
Globularity: 0.0145823	Sterimol/B1: 2.56916	Sterimol/B2: 2.7199	Sterimol/B3: 2.72444
Sterimol/B4: 9.52822	Sterimol/L: 15.4559

Surface and Volume Properties
Accessible surface: 567.121	Positive charged surface: 348.271	Negative charged surface: 218.85	Volume: 300
Hydrophobic surface: 391.131	Hydrophilic surface: 175.99

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03885122
PUBCHEM-ZINC06871662