MMsINC Database Search


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MMsINC code: MMs02191800

Type: Neutral
Formula: C₁₀H₁₁NOS₂

SMILES:

s1c2cc(OC)c(SC)cc2nc1C

InChI:

InChI=1/C10H11NOS2/c1-6-11-7-4-10(13-3)8(12-2)5-9(7)14-6/h4-5H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8875 kcal/mol

Physical Properties
Molecular Weight: 225.336 g/mol	logS: -3.13406	SlogP: 3.33522	Reactive groups: 0

Topological Properties
Globularity: 0.0244986	Sterimol/B1: 2.37646	Sterimol/B2: 2.51201	Sterimol/B3: 4.37001
Sterimol/B4: 5.88703	Sterimol/L: 12.1724

Surface and Volume Properties
Accessible surface: 421.373	Positive charged surface: 249.439	Negative charged surface: 171.934	Volume: 205.375
Hydrophobic surface: 355.57	Hydrophilic surface: 65.803

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.