MMsINC Database Search


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

MMsINC code: MMs02632256

Type: Ionized
Formula: C₁₃H₁₀N₃O₃S-

SMILES:

S(CC(=O)Nc1ccccc1C(=O)[O-])c1ncccn1

InChI:

InChI=1/C13H11N3O3S/c17-11(8-20-13-14-6-3-7-15-13)16-10-5-2-1-4-9(10)12(18)19/h1-7H,8H2,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.659 kcal/mol

Physical Properties
Molecular Weight: 288.307 g/mol	logS: -4.13716	SlogP: 0.5709	Reactive groups: 0

Topological Properties
Globularity: 0.0185455	Sterimol/B1: 2.74819	Sterimol/B2: 3.20553	Sterimol/B3: 3.84359
Sterimol/B4: 5.42454	Sterimol/L: 16.5279

Surface and Volume Properties
Accessible surface: 500.278	Positive charged surface: 269.931	Negative charged surface: 230.347	Volume: 250.875
Hydrophobic surface: 319.68	Hydrophilic surface: 180.598

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs02632255
PUBCHEM-ZINC00090716