MMsINC Database Search


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MMsINC code: MMs01233406

Type: Neutral
Formula: C₁₃H₉NOS

SMILES:

s1c2c(nc1-c1ccc(O)cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.466 kcal/mol

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

Topological Properties
Globularity: 0.00202513	Sterimol/B1: 2.13978	Sterimol/B2: 2.23402	Sterimol/B3: 3.01097
Sterimol/B4: 4.86961	Sterimol/L: 14.6416

Surface and Volume Properties
Accessible surface: 432.786	Positive charged surface: 223.946	Negative charged surface: 208.84	Volume: 210.875
Hydrophobic surface: 355.505	Hydrophilic surface: 77.281

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.