MMsINC Database Search


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MMsINC code: MMs02481541

Type: Neutral
Formula: C₁₃H₁₂OS₂

SMILES:

s1cccc1/C(=C\S(=O)C)/c1ccccc1

InChI:

InChI=1/C13H12OS2/c1-16(14)10-12(13-8-5-9-15-13)11-6-3-2-4-7-11/h2-10H,1H3/b12-10-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.794 kcal/mol

Physical Properties
Molecular Weight: 248.37 g/mol	logS: -3.47582	SlogP: 3.33309	Reactive groups: 0

Topological Properties
Globularity: 0.154234	Sterimol/B1: 2.09544	Sterimol/B2: 2.99616	Sterimol/B3: 4.22676
Sterimol/B4: 8.66183	Sterimol/L: 12.317

Surface and Volume Properties
Accessible surface: 459.677	Positive charged surface: 240.942	Negative charged surface: 218.736	Volume: 233.25
Hydrophobic surface: 421.468	Hydrophilic surface: 38.209

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.