MMsINC Database Search


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MMsINC code: MMs00005482

Type: Neutral
Formula: C₈H₇NS₂

SMILES:

s1c2c(nc1SC)cccc2

InChI:

InChI=1/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3736 kcal/mol

Physical Properties
Molecular Weight: 181.283 g/mol	logS: -3.69313	SlogP: 3.0182	Reactive groups: 0

Topological Properties
Globularity: 0.0103461	Sterimol/B1: 2.37443	Sterimol/B2: 2.37596	Sterimol/B3: 3.81007
Sterimol/B4: 4.06136	Sterimol/L: 12.272

Surface and Volume Properties
Accessible surface: 357.538	Positive charged surface: 165.13	Negative charged surface: 192.408	Volume: 164.875
Hydrophobic surface: 274.883	Hydrophilic surface: 82.655

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.