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MMsINC code: MMs01750406

Type: Neutral
Formula: C₁₅H₁₃N₃O₄S

SMILES:

S=C1NC(=O)/C(=C\Nc2cc(ccc2)C(O)=O)/C(=O)N1C1CC1

InChI:

InChI=1/C15H13N3O4S/c19-12-11(13(20)18(10-4-5-10)15(23)17-12)7-16-9-3-1-2-8(6-9)14(21)22/h1-3,6-7,10,16H,4-5H2,(H,21,22)(H,17,19,23)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7305 kcal/mol

Physical Properties
Molecular Weight: 331.352 g/mol	logS: -4.06982	SlogP: 1.0863	Reactive groups: 0

Topological Properties
Globularity: 0.0153011	Sterimol/B1: 2.55896	Sterimol/B2: 2.68922	Sterimol/B3: 3.34356
Sterimol/B4: 6.77498	Sterimol/L: 17.6373

Surface and Volume Properties
Accessible surface: 537.614	Positive charged surface: 284.206	Negative charged surface: 253.407	Volume: 285.75
Hydrophobic surface: 251.158	Hydrophilic surface: 286.456

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01750407
IBS-ZINC00539391