MMsINC Database Search


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MMsINC code: MMs01890836

Type: Neutral
Formula: C₁₀H₈N₂OS₂

SMILES:

S1\C(=C/c2cccnc2)\C(=O)N(C)C1=S

InChI:

InChI=1/C10H8N2OS2/c1-12-9(13)8(15-10(12)14)5-7-3-2-4-11-6-7/h2-6H,1H3/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.471 kcal/mol

Physical Properties
Molecular Weight: 236.319 g/mol	logS: -2.97981	SlogP: 1.9126	Reactive groups: 0

Topological Properties
Globularity: 0.0527224	Sterimol/B1: 2.31794	Sterimol/B2: 2.41339	Sterimol/B3: 3.25151
Sterimol/B4: 5.86799	Sterimol/L: 13.3745

Surface and Volume Properties
Accessible surface: 414.374	Positive charged surface: 237.484	Negative charged surface: 176.89	Volume: 204
Hydrophobic surface: 258.303	Hydrophilic surface: 156.071

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.