MMsINC Database Search


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

MMsINC code: MMs02710840

Type: Neutral
Formula: C₁₀H₈N₂S

SMILES:

s1cccc1\C=N\c1ncccc1

InChI:

InChI=1/C10H8N2S/c1-2-6-11-10(5-1)12-8-9-4-3-7-13-9/h1-8H/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8056 kcal/mol

Physical Properties
Molecular Weight: 188.254 g/mol	logS: -2.16941	SlogP: 2.8937	Reactive groups: 0

Topological Properties
Globularity: 2.27866e-07	Sterimol/B1: 2.17736	Sterimol/B2: 2.19264	Sterimol/B3: 2.85583
Sterimol/B4: 4.83544	Sterimol/L: 13.4443

Surface and Volume Properties
Accessible surface: 398.767	Positive charged surface: 216.827	Negative charged surface: 181.94	Volume: 180.25
Hydrophobic surface: 360.532	Hydrophilic surface: 38.235

Pharmacophoric Properties
Hydrogen bond donors: 0	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.