MMsINC Database Search


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

MMsINC code: MMs02689906

Type: Neutral
Formula: C₁₀H₆N₂S

SMILES:

s1cc2c3c(cnc2c1)cncc3

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9555 kcal/mol

Physical Properties
Molecular Weight: 186.238 g/mol	logS: -2.24691	SlogP: 2.8445	Reactive groups: 0

Topological Properties
Globularity: 2.21343e-07	Sterimol/B1: 2.18412	Sterimol/B2: 2.18588	Sterimol/B3: 2.7641
Sterimol/B4: 5.98851	Sterimol/L: 10.5903

Surface and Volume Properties
Accessible surface: 345.73	Positive charged surface: 188.664	Negative charged surface: 140.183	Volume: 169.75
Hydrophobic surface: 307.429	Hydrophilic surface: 38.301

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.