MMsINC Database Search


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MMsINC code: MMs00226978

Type: Neutral
Formula: C₉H₈N₂OS₂

SMILES:

S1CC(=O)N(Nc2ccccc2)C1=S

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6304 kcal/mol

Physical Properties
Molecular Weight: 224.308 g/mol	logS: -4.01554	SlogP: 1.8738	Reactive groups: 0

Topological Properties
Globularity: 0.119173	Sterimol/B1: 3.20842	Sterimol/B2: 3.27973	Sterimol/B3: 4.59968
Sterimol/B4: 5.44704	Sterimol/L: 11.6841

Surface and Volume Properties
Accessible surface: 402.053	Positive charged surface: 177.914	Negative charged surface: 224.14	Volume: 191.25
Hydrophobic surface: 228.353	Hydrophilic surface: 173.7

Pharmacophoric Properties
Hydrogen bond donors: 1	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.