MMsINC Database Search


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MMsINC code: MMs01592278

Type: Ionized
Formula: C₁₇H₁₂NO₂S-

SMILES:

s1c2c(nc1/C(=C/c1ccccc1)/CC(=O)[O-])cccc2

InChI:

InChI=1/C17H13NO2S/c19-16(20)11-13(10-12-6-2-1-3-7-12)17-18-14-8-4-5-9-15(14)21-17/h1-10H,11H2,(H,19,20)/p-1/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2101 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.29689	SlogP: 2.9769	Reactive groups: 0

Topological Properties
Globularity: 0.063683	Sterimol/B1: 3.17831	Sterimol/B2: 3.35777	Sterimol/B3: 3.45621
Sterimol/B4: 6.48205	Sterimol/L: 16.2994

Surface and Volume Properties
Accessible surface: 510.787	Positive charged surface: 252.585	Negative charged surface: 258.202	Volume: 276.375
Hydrophobic surface: 415.793	Hydrophilic surface: 94.994

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:

MMs01592277
ENAMINE-ZINC05130957