MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02594529

Type: Neutral
Formula: C₁₆H₁₃N₃O₄S

SMILES:

S1\C(=C\c2n(ccc2)C)\C(=O)N=C1Nc1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C16H13N3O4S/c1-19-6-2-3-10(19)8-13-14(21)18-16(24-13)17-9-4-5-12(20)11(7-9)15(22)23/h2-8,20H,1H3,(H,22,23)(H,17,18,21)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4509 kcal/mol

Physical Properties
Molecular Weight: 343.363 g/mol	logS: -3.10689	SlogP: 2.8705	Reactive groups: 0

Topological Properties
Globularity: 0.0742595	Sterimol/B1: 2.17408	Sterimol/B2: 4.62223	Sterimol/B3: 5.40974
Sterimol/B4: 5.7409	Sterimol/L: 15.6214

Surface and Volume Properties
Accessible surface: 557.667	Positive charged surface: 324.527	Negative charged surface: 233.141	Volume: 296.75
Hydrophobic surface: 307.17	Hydrophilic surface: 250.497

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02594530
OTAVA-ZINC05374456