MMsINC Database Search


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MMsINC code: MMs00126169

Type: Ionized
Formula: C₁₀H₇N₂O₃S-

SMILES:

S1CC(=O)N=C1Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C10H8N2O3S/c13-8-5-16-10(12-8)11-7-3-1-2-6(4-7)9(14)15/h1-4H,5H2,(H,14,15)(H,11,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9217 kcal/mol

Physical Properties
Molecular Weight: 235.243 g/mol	logS: -3.49558	SlogP: 0.0914	Reactive groups: 0

Topological Properties
Globularity: 0.00783566	Sterimol/B1: 2.38486	Sterimol/B2: 2.38598	Sterimol/B3: 2.87553
Sterimol/B4: 6.49423	Sterimol/L: 12.3529

Surface and Volume Properties
Accessible surface: 411.925	Positive charged surface: 183.611	Negative charged surface: 228.314	Volume: 198.25
Hydrophobic surface: 190.227	Hydrophilic surface: 221.698

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00126168
ASINEX-ZINC00375799