MMsINC Database Search


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

MMsINC code: MMs02153202

Type: Neutral
Formula: C₁₇H₁₁NS

SMILES:

s1c(ccc1C#Cc1ccccc1)-c1ncccc1

InChI:

InChI=1/C17H11NS/c1-2-6-14(7-3-1)9-10-15-11-12-17(19-15)16-8-4-5-13-18-16/h1-8,11-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0182 kcal/mol

Physical Properties
Molecular Weight: 261.348 g/mol	logS: -4.96709	SlogP: 4.20991	Reactive groups: 0

Topological Properties
Globularity: 1.43472e-07	Sterimol/B1: 2.17957	Sterimol/B2: 2.19043	Sterimol/B3: 3.66427
Sterimol/B4: 4.56083	Sterimol/L: 18.4543

Surface and Volume Properties
Accessible surface: 528.14	Positive charged surface: 264.584	Negative charged surface: 263.555	Volume: 263.625
Hydrophobic surface: 513.247	Hydrophilic surface: 14.893

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.