MMsINC Database Search


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

MMsINC code: MMs02657217

Type: Neutral
Formula: C₁₀H₆N₂S

SMILES:

s1c2ncc3c(c2cc1)cncc3

InChI:

InChI=1/C10H6N2S/c1-3-11-6-9-7(1)5-12-10-8(9)2-4-13-10/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6 kcal/mol

Physical Properties
Molecular Weight: 186.238 g/mol	logS: -3.01141	SlogP: 2.8445	Reactive groups: 0

Topological Properties
Globularity: 1.93426e-07	Sterimol/B1: 2.18403	Sterimol/B2: 2.18597	Sterimol/B3: 3.96523
Sterimol/B4: 4.32669	Sterimol/L: 11.3537

Surface and Volume Properties
Accessible surface: 345.473	Positive charged surface: 190.003	Negative charged surface: 139.114	Volume: 169.75
Hydrophobic surface: 304.688	Hydrophilic surface: 40.785

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.