MMsINC Database Search


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

MMsINC code: MMs02258632

Type: Neutral
Formula: C₁₂H₁₁N₃O₄S

SMILES:

S(=O)(=O)(Nc1nccc(c1)C(O)=O)c1ccc(N)cc1

InChI:

InChI=1/C12H11N3O4S/c13-9-1-3-10(4-2-9)20(18,19)15-11-7-8(12(16)17)5-6-14-11/h1-7H,13H2,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.139 kcal/mol

Physical Properties
Molecular Weight: 293.303 g/mol	logS: -1.79012	SlogP: 1.1628	Reactive groups: 0

Topological Properties
Globularity: 0.124652	Sterimol/B1: 2.43464	Sterimol/B2: 4.41969	Sterimol/B3: 5.06458
Sterimol/B4: 5.22265	Sterimol/L: 13.8991

Surface and Volume Properties
Accessible surface: 477.413	Positive charged surface: 268.218	Negative charged surface: 209.195	Volume: 241.75
Hydrophobic surface: 225.799	Hydrophilic surface: 251.614

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

MMs02258633
NCID-ZINC01606765