MMsINC Database Search


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MMsINC code: MMs02247760

Type: Ionized
Formula: C₁₆H₈NO₂S-

SMILES:

s1c2c(nc3c(cccc3)c2C(=O)[O-])c2c1cccc2

InChI:

InChI=1/C16H9NO2S/c18-16(19)13-9-5-1-3-7-11(9)17-14-10-6-2-4-8-12(10)20-15(13)14/h1-8H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7841 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -5.51918	SlogP: 2.9662	Reactive groups: 0

Topological Properties
Globularity: 0.00753787	Sterimol/B1: 2.87861	Sterimol/B2: 2.88316	Sterimol/B3: 3.95298
Sterimol/B4: 5.88911	Sterimol/L: 14.3409

Surface and Volume Properties
Accessible surface: 463.252	Positive charged surface: 194.558	Negative charged surface: 257.048	Volume: 244.875
Hydrophobic surface: 364.642	Hydrophilic surface: 98.61

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:

MMs02247759
NCID-ZINC01593397