MMsINC Database Search


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

MMsINC code: MMs02195566

Type: Neutral
Formula: C₁₆H₁₁NS

SMILES:

S1c2c(Nc3c1cccc3)c1c(cc2)cccc1

InChI:

InChI=1/C16H11NS/c1-2-6-12-11(5-1)9-10-15-16(12)17-13-7-3-4-8-14(13)18-15/h1-10,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6773 kcal/mol

Physical Properties
Molecular Weight: 249.337 g/mol	logS: -5.48713	SlogP: 5.048	Reactive groups: 0

Topological Properties
Globularity: 0.0103931	Sterimol/B1: 2.18781	Sterimol/B2: 2.9278	Sterimol/B3: 3.44203
Sterimol/B4: 6.20885	Sterimol/L: 13.9745

Surface and Volume Properties
Accessible surface: 448.81	Positive charged surface: 220.87	Negative charged surface: 216.869	Volume: 238.75
Hydrophobic surface: 403.678	Hydrophilic surface: 45.132

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.