MMsINC Database Search


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

MMsINC code: MMs02749631

Type: Neutral
Formula: C₁₀H₆N₂S

SMILES:

s1c2c(c3cccnc3nc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2168 kcal/mol

Physical Properties
Molecular Weight: 186.238 g/mol	logS: -3.92533	SlogP: 2.8445	Reactive groups: 0

Topological Properties
Globularity: 2.21307e-07	Sterimol/B1: 2.18279	Sterimol/B2: 2.18721	Sterimol/B3: 2.7554
Sterimol/B4: 5.68281	Sterimol/L: 11.3464

Surface and Volume Properties
Accessible surface: 349.038	Positive charged surface: 184.455	Negative charged surface: 152.96	Volume: 169
Hydrophobic surface: 305.818	Hydrophilic surface: 43.22

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.