MMsINC Database Search


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MMsINC code: MMs02770190

Type: Neutral
Formula: C₉H₈N₂OS₂

SMILES:

S1CC(=O)N(Cc2ncccc2)C1=S

InChI:

InChI=1/C9H8N2OS2/c12-8-6-14-9(13)11(8)5-7-3-1-2-4-10-7/h1-4H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2069 kcal/mol

Physical Properties
Molecular Weight: 224.308 g/mol	logS: -3.15707	SlogP: 1.7083	Reactive groups: 0

Topological Properties
Globularity: 0.144165	Sterimol/B1: 3.11296	Sterimol/B2: 4.18704	Sterimol/B3: 4.59786
Sterimol/B4: 4.78485	Sterimol/L: 11.3347

Surface and Volume Properties
Accessible surface: 392.891	Positive charged surface: 207.776	Negative charged surface: 185.115	Volume: 193.5
Hydrophobic surface: 232.527	Hydrophilic surface: 160.364

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.