MMsINC Database Search


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MMsINC code: MMs03316460

Type: Ionized
Formula: C₁₅H₁₀NO₂S-

SMILES:

s1c(nc(C)c1C(=O)[O-])-c1c2c(ccc1)cccc2

InChI:

InChI=1/C15H11NO2S/c1-9-13(15(17)18)19-14(16-9)12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5935 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -5.51421	SlogP: 2.63522	Reactive groups: 0

Topological Properties
Globularity: 0.0671024	Sterimol/B1: 2.24239	Sterimol/B2: 3.73256	Sterimol/B3: 5.14251
Sterimol/B4: 6.29691	Sterimol/L: 13.7637

Surface and Volume Properties
Accessible surface: 469.654	Positive charged surface: 215.717	Negative charged surface: 244.058	Volume: 244.5
Hydrophobic surface: 377.373	Hydrophilic surface: 92.281

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:

MMs03316459
PUBCHEM-ZINC05592378