MMsINC Database Search


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

MMsINC code: MMs02689905

Type: Neutral
Formula: C₁₀H₆N₂S

SMILES:

s1c2c3c(ccnc3)cnc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.186 kcal/mol

Physical Properties
Molecular Weight: 186.238 g/mol	logS: -2.21571	SlogP: 2.8445	Reactive groups: 0

Topological Properties
Globularity: 1.5963e-07	Sterimol/B1: 2.18315	Sterimol/B2: 2.18685	Sterimol/B3: 3.65396
Sterimol/B4: 4.83838	Sterimol/L: 11.7527

Surface and Volume Properties
Accessible surface: 349.326	Positive charged surface: 204.193	Negative charged surface: 134.062	Volume: 168.125
Hydrophobic surface: 309.708	Hydrophilic surface: 39.618

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.