MMsINC Database Search


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MMsINC code: MMs02689745

Type: Neutral
Formula: C₁₀H₈OS₂

SMILES:

s1cc(cc1)C(=O)Cc1ccsc1

InChI:

InChI=1/C10H8OS2/c11-10(9-2-4-13-7-9)5-8-1-3-12-6-8/h1-4,6-7H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6639 kcal/mol

Physical Properties
Molecular Weight: 208.305 g/mol	logS: -2.82666	SlogP: 3.23497	Reactive groups: 0

Topological Properties
Globularity: 0.0998615	Sterimol/B1: 2.5002	Sterimol/B2: 3.33675	Sterimol/B3: 3.78851
Sterimol/B4: 4.62366	Sterimol/L: 12.8464

Surface and Volume Properties
Accessible surface: 393.143	Positive charged surface: 147.967	Negative charged surface: 245.176	Volume: 188.5
Hydrophobic surface: 365.105	Hydrophilic surface: 28.038

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.