MMsINC Database Search


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MMsINC code: MMs00003968

Type: Neutral
Formula: C₇H₅NS₂

SMILES:

s1c2c(nc1S)cccc2

InChI:

InChI=1/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1957 kcal/mol

Physical Properties
Molecular Weight: 167.256 g/mol	logS: -3.68971	SlogP: 2.585	Reactive groups: 0

Topological Properties
Globularity: 0.0159429	Sterimol/B1: 2.20094	Sterimol/B2: 2.65716	Sterimol/B3: 3.08456
Sterimol/B4: 4.775	Sterimol/L: 11.1547

Surface and Volume Properties
Accessible surface: 335.413	Positive charged surface: 137.645	Negative charged surface: 197.767	Volume: 144.75
Hydrophobic surface: 242.824	Hydrophilic surface: 92.589

Pharmacophoric Properties
Hydrogen bond donors: 0	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.