MMsINC Database Search


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MMsINC code: MMs02132779

Type: Neutral
Formula: C₁₃H₁₄OS₂

SMILES:

s1c(ccc1C(C)(C)C)C(=O)c1sccc1

InChI:

InChI=1/C13H14OS2/c1-13(2,3)11-7-6-10(16-11)12(14)9-5-4-8-15-9/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6079 kcal/mol

Physical Properties
Molecular Weight: 250.386 g/mol	logS: -3.98973	SlogP: 4.3381	Reactive groups: 0

Topological Properties
Globularity: 0.0588941	Sterimol/B1: 2.37515	Sterimol/B2: 4.33563	Sterimol/B3: 4.78969
Sterimol/B4: 4.87409	Sterimol/L: 13.7755

Surface and Volume Properties
Accessible surface: 452.369	Positive charged surface: 232.731	Negative charged surface: 219.639	Volume: 239.25
Hydrophobic surface: 360.972	Hydrophilic surface: 91.397

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.