MMsINC Database Search


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MMsINC code: MMs01535550

Type: Ionized
Formula: C₁₁H₈NO₂S-

SMILES:

s1c(C(=O)[O-])c(nc1C)-c1ccccc1

InChI:

InChI=1/C11H9NO2S/c1-7-12-9(10(15-7)11(13)14)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2392 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -3.02475	SlogP: 1.48202	Reactive groups: 0

Topological Properties
Globularity: 0.0705697	Sterimol/B1: 2.47965	Sterimol/B2: 3.00039	Sterimol/B3: 3.92072
Sterimol/B4: 6.54614	Sterimol/L: 12.1803

Surface and Volume Properties
Accessible surface: 408.878	Positive charged surface: 181.702	Negative charged surface: 227.176	Volume: 195.875
Hydrophobic surface: 321.365	Hydrophilic surface: 87.513

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01535549
ENAMINE-ZINC04218573