MMsINC Database Search


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MMsINC code: MMs03330063

Type: Neutral
Formula: C₁₃H₁₈O₄S

SMILES:

S1(OC(CO1)COc1ccc(cc1)C(C)(C)C)=O

InChI:

InChI=1/C13H18O4S/c1-13(2,3)10-4-6-11(7-5-10)15-8-12-9-16-18(14)17-12/h4-7,12H,8-9H2,1-3H3/t12-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3428 kcal/mol

Physical Properties
Molecular Weight: 270.349 g/mol	logS: -4.37345	SlogP: 2.357	Reactive groups: 0

Topological Properties
Globularity: 0.0536467	Sterimol/B1: 2.33068	Sterimol/B2: 3.82952	Sterimol/B3: 3.99188
Sterimol/B4: 4.88164	Sterimol/L: 15.3834

Surface and Volume Properties
Accessible surface: 494.763	Positive charged surface: 316.501	Negative charged surface: 178.261	Volume: 248.25
Hydrophobic surface: 331.065	Hydrophilic surface: 163.698

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.