MMsINC Database Search


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MMsINC code: MMs02146979

Type: Neutral
Formula: C₈H₇NOS₂

SMILES:

s1c2c(nc1S(=O)C)cccc2

InChI:

InChI=1/C8H7NOS2/c1-12(10)8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6711 kcal/mol

Physical Properties
Molecular Weight: 197.282 g/mol	logS: -2.9619	SlogP: 2.0337	Reactive groups: 0

Topological Properties
Globularity: 0.0531526	Sterimol/B1: 2.1278	Sterimol/B2: 3.56495	Sterimol/B3: 3.84721
Sterimol/B4: 4.24204	Sterimol/L: 12.1058

Surface and Volume Properties
Accessible surface: 369.585	Positive charged surface: 189.749	Negative charged surface: 179.836	Volume: 167.625
Hydrophobic surface: 284.003	Hydrophilic surface: 85.582

Pharmacophoric Properties
Hydrogen bond donors: 0	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.