MMsINC Database Search


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MMsINC code: MMs00006529

Type: Neutral
Formula: C₁₃H₉NOS

SMILES:

s1c2c(nc1-c1ccccc1O)cccc2

InChI:

InChI=1/C13H9NOS/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13/h1-8,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0219 kcal/mol

Physical Properties
Molecular Weight: 227.287 g/mol	logS: -4.3937	SlogP: 3.6689	Reactive groups: 0

Topological Properties
Globularity: 0.00222325	Sterimol/B1: 2.13239	Sterimol/B2: 2.29759	Sterimol/B3: 2.49007
Sterimol/B4: 5.57268	Sterimol/L: 14.0383

Surface and Volume Properties
Accessible surface: 424.083	Positive charged surface: 225.622	Negative charged surface: 198.461	Volume: 210.25
Hydrophobic surface: 363.484	Hydrophilic surface: 60.599

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.