MMsINC Database Search


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

MMsINC code: MMs00070755

Type: Neutral
Formula: C₁₈H₂₂O₄S

SMILES:

S(Cc1oc2c(cc(O)cc2)c1C(OCC)=O)C1CCCCC1

InChI:

InChI=1/C18H22O4S/c1-2-21-18(20)17-14-10-12(19)8-9-15(14)22-16(17)11-23-13-6-4-3-5-7-13/h8-10,13,19H,2-7,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0354 kcal/mol

Physical Properties
Molecular Weight: 334.436 g/mol	logS: -5.7667	SlogP: 5.1474	Reactive groups: 0

Topological Properties
Globularity: 0.0522335	Sterimol/B1: 2.43166	Sterimol/B2: 2.71466	Sterimol/B3: 4.08322
Sterimol/B4: 9.93882	Sterimol/L: 16.8231

Surface and Volume Properties
Accessible surface: 599.222	Positive charged surface: 396.057	Negative charged surface: 198.197	Volume: 321.625
Hydrophobic surface: 455.378	Hydrophilic surface: 143.844

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.