MMsINC Database Search


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MMsINC code: MMs03173349

Type: Neutral
Formula: C₁₅H₁₄OS₂

SMILES:

S(C(c1ccccc1)c1ccccc1)C(SC)=O

InChI:

InChI=1/C15H14OS2/c1-17-15(16)18-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2887 kcal/mol

Physical Properties
Molecular Weight: 274.408 g/mol	logS: -5.55337	SlogP: 5.0877	Reactive groups: 0

Topological Properties
Globularity: 0.184551	Sterimol/B1: 2.65716	Sterimol/B2: 3.47025	Sterimol/B3: 4.04513
Sterimol/B4: 7.79744	Sterimol/L: 14.3696

Surface and Volume Properties
Accessible surface: 497.876	Positive charged surface: 247.359	Negative charged surface: 250.518	Volume: 262.25
Hydrophobic surface: 412.689	Hydrophilic surface: 85.187

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.