MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01443315

Type: Neutral
Formula: C₁₉H₂₀O₄S

SMILES:

s1c2CCC(Cc2cc1C(OCC(=O)c1ccc(OC)cc1)=O)C

InChI:

InChI=1/C19H20O4S/c1-12-3-8-17-14(9-12)10-18(24-17)19(21)23-11-16(20)13-4-6-15(22-2)7-5-13/h4-7,10,12H,3,8-9,11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0337 kcal/mol

Physical Properties
Molecular Weight: 344.431 g/mol	logS: -5.32694	SlogP: 3.92114	Reactive groups: 0

Topological Properties
Globularity: 0.0085208	Sterimol/B1: 2.71714	Sterimol/B2: 2.77608	Sterimol/B3: 3.12175
Sterimol/B4: 5.31202	Sterimol/L: 21.6166

Surface and Volume Properties
Accessible surface: 618.035	Positive charged surface: 402.201	Negative charged surface: 215.835	Volume: 326.625
Hydrophobic surface: 509.455	Hydrophilic surface: 108.58

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.