MMsINC Database Search


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

MMsINC code: MMs00561884

Type: Neutral
Formula: C₁₈H₂₂O₆S

SMILES:

S(C)c1ccc(cc1)C1C(C(OC)=O)C(O)(CC(=O)C1C(OC)=O)C

InChI:

InChI=1/C18H22O6S/c1-18(22)9-12(19)14(16(20)23-2)13(15(18)17(21)24-3)10-5-7-11(25-4)8-6-10/h5-8,13-15,22H,9H2,1-4H3/t13-,14-,15+,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.366 kcal/mol

Physical Properties
Molecular Weight: 366.434 g/mol	logS: -3.13195	SlogP: 1.7943	Reactive groups: 0

Topological Properties
Globularity: 0.274895	Sterimol/B1: 3.09996	Sterimol/B2: 5.07335	Sterimol/B3: 5.10131
Sterimol/B4: 6.44188	Sterimol/L: 13.2564

Surface and Volume Properties
Accessible surface: 548.57	Positive charged surface: 368.443	Negative charged surface: 180.127	Volume: 323.375
Hydrophobic surface: 386.419	Hydrophilic surface: 162.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.