MMsINC Database Search


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MMsINC code: MMs02650857

Type: Ionized
Formula: C₁₃H₁₀NO₃S-

SMILES:

s1c(ccc1/C(=N/O)/c1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C13H11NO3S/c15-12(16)8-10-6-7-11(18-10)13(14-17)9-4-2-1-3-5-9/h1-7,17H,8H2,(H,15,16)/p-1/b14-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3419 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -3.52382	SlogP: 1.26707	Reactive groups: 0

Topological Properties
Globularity: 0.093284	Sterimol/B1: 2.68727	Sterimol/B2: 3.45429	Sterimol/B3: 3.89498
Sterimol/B4: 7.02481	Sterimol/L: 14.1196

Surface and Volume Properties
Accessible surface: 474.033	Positive charged surface: 222.2	Negative charged surface: 251.833	Volume: 232.125
Hydrophobic surface: 318.329	Hydrophilic surface: 155.704

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:

MMs02650856
PUBCHEM-ZINC00291810