MMsINC Database Search


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MMsINC code: MMs03753363

Type: Neutral
Formula: C₉H₈N₂S₂

SMILES:

s1c(ccc1\C=N\N)-c1sccc1

InChI:

InChI=1/C9H8N2S2/c10-11-6-7-3-4-9(13-7)8-2-1-5-12-8/h1-6H,10H2/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5731 kcal/mol

Physical Properties
Molecular Weight: 208.309 g/mol	logS: -3.39608	SlogP: 2.7692	Reactive groups: 0

Topological Properties
Globularity: 2.66347e-07	Sterimol/B1: 2.1845	Sterimol/B2: 2.19076	Sterimol/B3: 2.40145
Sterimol/B4: 5.22802	Sterimol/L: 14.3116

Surface and Volume Properties
Accessible surface: 401.742	Positive charged surface: 194.777	Negative charged surface: 206.966	Volume: 186.125
Hydrophobic surface: 293.882	Hydrophilic surface: 107.86

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.