MMsINC Database Search


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MMsINC code: MMs02319285

Type: Neutral
Formula: C₁₃H₁₆O₂S₂

SMILES:

S1C(SCC1COC(=O)c1ccccc1)(C)C

InChI:

InChI=1/C13H16O2S2/c1-13(2)16-9-11(17-13)8-15-12(14)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.471 kcal/mol

Physical Properties
Molecular Weight: 268.401 g/mol	logS: -4.60959	SlogP: 3.4281	Reactive groups: 0

Topological Properties
Globularity: 0.0477095	Sterimol/B1: 2.16551	Sterimol/B2: 3.73301	Sterimol/B3: 4.51774
Sterimol/B4: 4.72445	Sterimol/L: 15.6671

Surface and Volume Properties
Accessible surface: 500.478	Positive charged surface: 285.39	Negative charged surface: 215.088	Volume: 254.375
Hydrophobic surface: 361.441	Hydrophilic surface: 139.037

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.