MMsINC Database Search


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MMsINC code: MMs02141266

Type: Neutral
Formula: C₉H₈N₂S₂

SMILES:

s1cc(cc1)-c1nc(SC)ncc1

InChI:

InChI=1/C9H8N2S2/c1-12-9-10-4-2-8(11-9)7-3-5-13-6-7/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.8062 kcal/mol

Physical Properties
Molecular Weight: 208.309 g/mol	logS: -3.95981	SlogP: 2.927	Reactive groups: 0

Topological Properties
Globularity: 0.00838282	Sterimol/B1: 2.3747	Sterimol/B2: 2.37541	Sterimol/B3: 3.10625
Sterimol/B4: 5.18709	Sterimol/L: 13.3529

Surface and Volume Properties
Accessible surface: 395.388	Positive charged surface: 186.812	Negative charged surface: 208.576	Volume: 189
Hydrophobic surface: 322.783	Hydrophilic surface: 72.605

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.