MMsINC Database Search


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MMsINC code: MMs02749632

Type: Neutral
Formula: C₁₀H₆N₂S

SMILES:

s1c2c(cc1)cnc1c2nccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4719 kcal/mol

Physical Properties
Molecular Weight: 186.238 g/mol	logS: -2.18451	SlogP: 2.8445	Reactive groups: 0

Topological Properties
Globularity: 1.37559e-07	Sterimol/B1: 2.18394	Sterimol/B2: 2.18606	Sterimol/B3: 4.17057
Sterimol/B4: 4.24211	Sterimol/L: 11.631

Surface and Volume Properties
Accessible surface: 357.713	Positive charged surface: 202.937	Negative charged surface: 149.24	Volume: 168.875
Hydrophobic surface: 317.216	Hydrophilic surface: 40.497

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

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Ions/Tautomers related molecules: no related molecules available.