MMsINC Database Search


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MMsINC code: MMs00291982

Type: Neutral
Formula: C₈H₆N₂OS₂

SMILES:

S1CC(=O)N(c2cccnc2)C1=S

InChI:

InChI=1/C8H6N2OS2/c11-7-5-13-8(12)10(7)6-2-1-3-9-4-6/h1-4H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4385 kcal/mol

Physical Properties
Molecular Weight: 210.281 g/mol	logS: -3.06011	SlogP: 1.4463	Reactive groups: 0

Topological Properties
Globularity: 0.17471	Sterimol/B1: 2.4263	Sterimol/B2: 3.74924	Sterimol/B3: 4.47771
Sterimol/B4: 4.82304	Sterimol/L: 11.0913

Surface and Volume Properties
Accessible surface: 371.149	Positive charged surface: 188.896	Negative charged surface: 182.254	Volume: 177.125
Hydrophobic surface: 203.215	Hydrophilic surface: 167.934

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.