MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02170108

Type: Neutral
Formula: C₁₂H₉NOS

SMILES:

s1c(ccc1C#CCO)-c1cccnc1

InChI:

InChI=1/C12H9NOS/c14-8-2-4-11-5-6-12(15-11)10-3-1-7-13-9-10/h1,3,5-7,9,14H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8504 kcal/mol

Physical Properties
Molecular Weight: 215.276 g/mol	logS: -3.02785	SlogP: 2.15391	Reactive groups: 0

Topological Properties
Globularity: 0.0041661	Sterimol/B1: 2.37457	Sterimol/B2: 2.37554	Sterimol/B3: 2.49394
Sterimol/B4: 5.54867	Sterimol/L: 15.7219

Surface and Volume Properties
Accessible surface: 440.201	Positive charged surface: 251.657	Negative charged surface: 188.544	Volume: 210.125
Hydrophobic surface: 334.052	Hydrophilic surface: 106.149

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.