MMsINC Database Search


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MMsINC code: MMs02689894

Type: Neutral
Formula: C₁₀H₆N₂S

SMILES:

s1cc2c3ncccc3cnc2c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1679 kcal/mol

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

Topological Properties
Globularity: 1.45732e-07	Sterimol/B1: 2.18352	Sterimol/B2: 2.18648	Sterimol/B3: 4.05483
Sterimol/B4: 4.61995	Sterimol/L: 11.3565

Surface and Volume Properties
Accessible surface: 353.768	Positive charged surface: 188.094	Negative charged surface: 154.603	Volume: 171
Hydrophobic surface: 312.54	Hydrophilic surface: 41.228

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.